REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1mo4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTQTPDREKA LELAVAQIEK SYGKGSVMRL GDEARQPISV IPTGSIALDV DATA SEQUENCE ALGIGGLPRG RVIEIYGPES SGKTTVALHA VANAQAAGGV AAFIDAEHAL DATA SEQUENCE DPDYAKKLGV DTDSLLVSQP DTGEQALEIA DMLIRSGALD IVVIDSVAAL DATA SEQUENCE VPRAELEGXX XXXHVGLQAR LMSQALRKMT GALNNSGTTA IFINQLRDKI DATA SEQUENCE GVMFGSPETT TGGKALKFYA SVRMDVRRVE TLKDGTNAVG NRTRVKVVKN DATA SEQUENCE KCLAPFKQAE FDILYGKGIS REGSLIDMGV DQGLIRKSGA WFTYEGEQLG DATA SEQUENCE QGKENARNFL VENADVADEI EKKIKEKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 T N 1.156 115.712 114.554 0.002 0.000 3.439 2 T HA 0.251 4.602 4.350 0.000 0.000 0.251 2 T C 0.871 175.572 174.700 0.002 0.000 1.108 2 T CA 0.959 63.060 62.100 0.002 0.000 0.982 2 T CB -0.844 68.025 68.868 0.002 0.000 1.024 2 T HN 1.088 nan 8.240 nan 0.000 0.573 3 Q N -0.654 119.148 119.800 0.002 0.000 2.651 3 Q HA 0.516 4.856 4.340 0.000 0.000 0.224 3 Q C 0.894 176.895 176.000 0.003 0.000 1.094 3 Q CA 0.744 56.549 55.803 0.003 0.000 1.018 3 Q CB 0.226 28.966 28.738 0.003 0.000 1.292 3 Q HN 0.263 nan 8.270 nan 0.000 0.588 4 T N -1.775 112.781 114.554 0.003 0.000 3.908 4 T HA 0.123 4.473 4.350 0.000 0.000 0.282 4 T C -1.339 173.364 174.700 0.004 0.000 0.854 4 T CA 0.446 62.548 62.100 0.003 0.000 1.194 4 T CB -1.238 67.632 68.868 0.003 0.000 0.975 4 T HN 0.587 nan 8.240 nan 0.000 0.426 5 P HA 0.115 nan 4.420 nan 0.000 0.213 5 P C 0.739 178.042 177.300 0.005 0.000 1.156 5 P CA 1.632 64.735 63.100 0.004 0.000 0.884 5 P CB -0.319 31.383 31.700 0.004 0.000 0.774 6 D N 0.536 120.938 120.400 0.004 0.000 2.322 6 D HA -0.203 4.437 4.640 0.000 0.000 0.210 6 D C 1.889 178.192 176.300 0.005 0.000 0.983 6 D CA 1.799 55.802 54.000 0.005 0.000 0.902 6 D CB -0.884 39.918 40.800 0.004 0.000 0.905 6 D HN 0.155 nan 8.370 nan 0.000 0.483 7 R N 1.339 121.842 120.500 0.005 0.000 2.061 7 R HA -0.105 4.235 4.340 0.000 0.000 0.230 7 R C 2.272 178.575 176.300 0.006 0.000 1.140 7 R CA 1.527 57.630 56.100 0.005 0.000 0.940 7 R CB -1.544 28.759 30.300 0.005 0.000 0.839 7 R HN 0.165 nan 8.270 nan 0.000 0.429 8 E N 0.326 120.529 120.200 0.006 0.000 2.171 8 E HA -0.182 4.168 4.350 0.000 0.000 0.197 8 E C 1.941 178.545 176.600 0.007 0.000 0.997 8 E CA 1.606 58.010 56.400 0.007 0.000 0.810 8 E CB -0.162 29.542 29.700 0.006 0.000 0.738 8 E HN 0.654 nan 8.360 nan 0.000 0.467 9 K N 0.174 120.578 120.400 0.007 0.000 2.001 9 K HA -0.035 4.286 4.320 0.000 0.000 0.208 9 K C 2.037 178.642 176.600 0.008 0.000 1.048 9 K CA 1.185 57.476 56.287 0.007 0.000 0.932 9 K CB -0.112 32.392 32.500 0.007 0.000 0.715 9 K HN 0.061 nan 8.250 nan 0.000 0.437 10 A N 0.789 123.614 122.820 0.008 0.000 2.019 10 A HA -0.122 4.198 4.320 0.000 0.000 0.219 10 A C 1.960 179.550 177.584 0.010 0.000 1.164 10 A CA 1.083 53.125 52.037 0.009 0.000 0.644 10 A CB -0.452 18.553 19.000 0.008 0.000 0.805 10 A HN 0.354 nan 8.150 nan 0.000 0.449 11 L N -0.099 121.129 121.223 0.010 0.000 2.023 11 L HA -0.088 4.252 4.340 0.000 0.000 0.205 11 L C 2.251 179.128 176.870 0.012 0.000 1.073 11 L CA 2.552 57.398 54.840 0.010 0.000 0.745 11 L CB -0.701 41.363 42.059 0.009 0.000 0.900 11 L HN 0.557 nan 8.230 nan 0.000 0.435 12 E N -0.685 119.522 120.200 0.011 0.000 2.065 12 E HA -0.319 4.031 4.350 0.000 0.000 0.201 12 E C 2.296 178.904 176.600 0.014 0.000 1.016 12 E CA 2.617 59.024 56.400 0.012 0.000 0.818 12 E CB -0.315 29.392 29.700 0.010 0.000 0.749 12 E HN 0.517 nan 8.360 nan 0.000 0.453 13 L N 0.919 122.150 121.223 0.013 0.000 1.989 13 L HA -0.096 4.244 4.340 0.000 0.000 0.211 13 L C 2.759 179.641 176.870 0.019 0.000 1.071 13 L CA 2.685 57.534 54.840 0.015 0.000 0.749 13 L CB -2.142 39.925 42.059 0.013 0.000 0.890 13 L HN 0.423 nan 8.230 nan 0.000 0.431 14 A N -0.599 122.233 122.820 0.019 0.000 1.852 14 A HA -0.199 4.122 4.320 0.000 0.000 0.217 14 A C 2.459 180.060 177.584 0.029 0.000 1.215 14 A CA 2.888 54.939 52.037 0.023 0.000 0.641 14 A CB -1.309 17.703 19.000 0.019 0.000 0.838 14 A HN 0.780 nan 8.150 nan 0.000 0.450 15 V N -0.022 119.907 119.914 0.025 0.000 2.252 15 V HA -0.395 3.725 4.120 0.000 0.000 0.255 15 V C 3.036 179.151 176.094 0.035 0.000 1.071 15 V CA 2.713 65.029 62.300 0.027 0.000 1.050 15 V CB -1.684 30.151 31.823 0.021 0.000 0.654 15 V HN 0.740 nan 8.190 nan 0.000 0.448 16 A N -0.746 122.091 122.820 0.028 0.000 1.884 16 A HA -0.369 3.951 4.320 0.000 0.000 0.219 16 A C 2.176 179.781 177.584 0.034 0.000 1.197 16 A CA 2.552 54.605 52.037 0.027 0.000 0.637 16 A CB -0.652 18.360 19.000 0.020 0.000 0.827 16 A HN 0.701 nan 8.150 nan 0.000 0.450 17 Q N -0.693 119.129 119.800 0.037 0.000 2.124 17 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 17 Q C 2.112 178.157 176.000 0.074 0.000 0.977 17 Q CA 1.468 57.296 55.803 0.042 0.000 0.850 17 Q CB -0.341 28.421 28.738 0.040 0.000 0.901 17 Q HN 0.779 nan 8.270 nan 0.000 0.429 18 I N 0.557 121.187 120.570 0.099 0.000 2.142 18 I HA -0.263 3.907 4.170 0.000 0.000 0.240 18 I C 2.349 178.578 176.117 0.187 0.000 1.078 18 I CA 1.259 62.665 61.300 0.177 0.000 1.343 18 I CB -0.303 37.762 38.000 0.109 0.000 1.046 18 I HN 0.222 nan 8.210 nan 0.000 0.405 19 E N 1.363 121.625 120.200 0.105 0.000 2.130 19 E HA -0.260 4.090 4.350 0.000 0.000 0.196 19 E C 2.109 178.748 176.600 0.065 0.000 0.998 19 E CA 1.530 57.980 56.400 0.083 0.000 0.806 19 E CB 0.080 29.810 29.700 0.049 0.000 0.738 19 E HN 0.307 nan 8.360 nan 0.000 0.459 20 K N -0.507 119.919 120.400 0.043 0.000 2.097 20 K HA -0.094 4.226 4.320 0.000 0.000 0.206 20 K C 2.106 178.685 176.600 -0.035 0.000 1.049 20 K CA 1.547 57.839 56.287 0.007 0.000 0.933 20 K CB 0.055 32.557 32.500 0.002 0.000 0.717 20 K HN 0.159 nan 8.250 nan 0.000 0.442 21 S N -1.209 114.449 115.700 -0.070 0.000 2.502 21 S HA 0.056 4.526 4.470 0.000 0.000 0.215 21 S C 1.214 175.537 174.600 -0.462 0.000 1.009 21 S CA -0.115 57.921 58.200 -0.272 0.000 0.908 21 S CB 0.034 63.006 63.200 -0.379 0.000 0.801 21 S HN 0.230 nan 8.310 nan 0.000 0.505 22 Y N 1.763 122.065 120.300 0.004 0.000 2.426 22 Y HA 0.531 5.081 4.550 0.000 0.000 0.249 22 Y C 1.195 177.098 175.900 0.004 0.000 1.103 22 Y CA 0.031 58.133 58.100 0.003 0.000 1.256 22 Y CB 1.069 39.530 38.460 0.002 0.000 1.208 22 Y HN 0.480 nan 8.280 nan 0.000 0.519 23 G N 0.377 109.250 108.800 0.122 0.000 2.402 23 G HA2 -0.097 3.863 3.960 0.000 0.000 0.666 23 G HA3 -0.097 3.863 3.960 0.000 0.000 0.666 23 G C -0.272 174.666 174.900 0.063 0.000 1.402 23 G CA -1.016 44.130 45.100 0.077 0.000 0.920 23 G HN 0.010 nan 8.290 nan 0.000 0.651 24 K N -0.210 120.213 120.400 0.040 0.000 2.616 24 K HA 0.113 4.433 4.320 0.000 0.000 0.192 24 K C 1.752 178.367 176.600 0.024 0.000 1.031 24 K CA 0.927 57.232 56.287 0.030 0.000 1.004 24 K CB 0.145 32.658 32.500 0.021 0.000 0.810 24 K HN 0.725 nan 8.250 nan 0.000 0.497 25 G N -0.850 107.965 108.800 0.026 0.000 3.651 25 G HA2 -0.022 3.938 3.960 0.000 0.000 0.267 25 G HA3 -0.022 3.938 3.960 0.000 0.000 0.267 25 G C 0.883 175.787 174.900 0.007 0.000 1.009 25 G CA -0.315 44.791 45.100 0.010 0.000 0.866 25 G HN 0.049 nan 8.290 nan 0.000 0.488 26 S N -0.180 115.537 115.700 0.027 0.000 2.387 26 S HA -0.031 4.439 4.470 0.000 0.000 0.230 26 S C 0.856 175.451 174.600 -0.008 0.000 1.035 26 S CA 0.954 59.166 58.200 0.019 0.000 1.014 26 S CB 0.034 63.274 63.200 0.068 0.000 0.836 26 S HN 0.179 nan 8.310 nan 0.000 0.466 27 V N 1.140 121.056 119.914 0.003 0.000 2.841 27 V HA 0.624 4.744 4.120 0.000 0.000 0.310 27 V C -0.544 175.552 176.094 0.003 0.000 1.090 27 V CA -0.602 61.697 62.300 -0.002 0.000 0.930 27 V CB 1.840 33.665 31.823 0.003 0.000 1.014 27 V HN 0.244 nan 8.190 nan 0.000 0.425 28 M N 3.043 122.645 119.600 0.003 0.000 2.721 28 M HA 0.605 5.085 4.480 0.000 0.000 0.271 28 M C -1.267 175.042 176.300 0.015 0.000 1.259 28 M CA -0.766 54.537 55.300 0.006 0.000 0.835 28 M CB 3.110 35.708 32.600 -0.003 0.000 1.689 28 M HN 0.472 nan 8.290 nan 0.000 0.470 29 R N 0.933 121.444 120.500 0.018 0.000 2.393 29 R HA 0.496 4.836 4.340 0.000 0.000 0.310 29 R C 0.529 176.848 176.300 0.032 0.000 0.968 29 R CA -0.582 55.533 56.100 0.025 0.000 0.867 29 R CB 1.474 31.787 30.300 0.020 0.000 1.124 29 R HN 0.707 nan 8.270 nan 0.000 0.450 30 L N 1.372 122.625 121.223 0.050 0.000 2.263 30 L HA -0.194 4.146 4.340 0.000 0.000 0.216 30 L C 1.958 178.855 176.870 0.045 0.000 1.111 30 L CA 1.803 56.682 54.840 0.065 0.000 0.773 30 L CB -0.293 41.822 42.059 0.093 0.000 0.906 30 L HN 0.902 nan 8.230 nan 0.000 0.439 31 G N -2.004 106.816 108.800 0.033 0.000 2.744 31 G HA2 -0.058 3.902 3.960 0.000 0.000 0.211 31 G HA3 -0.058 3.902 3.960 0.000 0.000 0.211 31 G C 0.343 175.255 174.900 0.020 0.000 1.146 31 G CA -0.329 44.786 45.100 0.026 0.000 0.787 31 G HN 0.182 nan 8.290 nan 0.000 0.534 32 D N 1.129 121.540 120.400 0.018 0.000 2.601 32 D HA 0.013 4.653 4.640 0.000 0.000 0.229 32 D C 0.428 176.735 176.300 0.012 0.000 1.140 32 D CA 0.611 54.619 54.000 0.013 0.000 0.862 32 D CB 0.850 41.657 40.800 0.011 0.000 1.192 32 D HN 0.171 nan 8.370 nan 0.000 0.480 33 E N 0.687 120.893 120.200 0.010 0.000 2.299 33 E HA 0.327 4.677 4.350 0.000 0.000 0.272 33 E C -0.583 176.021 176.600 0.007 0.000 1.043 33 E CA -0.547 55.858 56.400 0.009 0.000 0.895 33 E CB 0.551 30.256 29.700 0.009 0.000 1.011 33 E HN 0.393 nan 8.360 nan 0.000 0.432 34 A N 5.027 127.851 122.820 0.006 0.000 2.547 34 A HA 0.149 4.469 4.320 0.000 0.000 0.233 34 A C 0.358 177.944 177.584 0.003 0.000 1.067 34 A CA 0.311 52.350 52.037 0.003 0.000 0.763 34 A CB 0.089 19.090 19.000 0.002 0.000 1.007 34 A HN 0.807 nan 8.150 nan 0.000 0.506 35 R N 0.376 120.877 120.500 0.002 0.000 2.546 35 R HA 0.598 4.938 4.340 0.000 0.000 0.266 35 R C -0.726 175.575 176.300 0.002 0.000 1.086 35 R CA -0.508 55.593 56.100 0.003 0.000 1.160 35 R CB 0.452 30.754 30.300 0.003 0.000 1.138 35 R HN 0.540 nan 8.270 nan 0.000 0.567 36 Q N 1.200 121.001 119.800 0.002 0.000 2.337 36 Q HA 0.405 4.745 4.340 0.000 0.000 0.260 36 Q C -2.380 173.621 176.000 0.001 0.000 0.982 36 Q CA -1.628 54.175 55.803 0.001 0.000 0.734 36 Q CB 1.943 30.682 28.738 0.001 0.000 1.272 36 Q HN 0.641 nan 8.270 nan 0.000 0.461 37 P HA 0.301 nan 4.420 nan 0.000 0.281 37 P C 0.028 177.328 177.300 0.001 0.000 1.281 37 P CA -0.440 62.661 63.100 0.002 0.000 0.811 37 P CB 1.160 32.862 31.700 0.003 0.000 1.154 38 I N -1.160 119.410 120.570 0.001 0.000 2.277 38 I HA -0.023 4.147 4.170 0.000 0.000 0.243 38 I C 1.182 177.298 176.117 -0.001 0.000 1.094 38 I CA 1.086 62.386 61.300 -0.000 0.000 1.393 38 I CB -1.199 36.801 38.000 0.000 0.000 1.078 38 I HN 0.114 nan 8.210 nan 0.000 0.417 39 S N 0.834 116.534 115.700 -0.001 0.000 2.462 39 S HA 0.742 5.212 4.470 0.000 0.000 0.294 39 S C -0.418 174.181 174.600 -0.002 0.000 1.144 39 S CA -0.452 57.747 58.200 -0.002 0.000 1.088 39 S CB 1.891 65.090 63.200 -0.001 0.000 1.009 39 S HN 0.020 nan 8.310 nan 0.000 0.484 40 V N 3.669 123.580 119.914 -0.004 0.000 3.077 40 V HA 0.431 4.551 4.120 0.000 0.000 0.299 40 V C -1.232 174.857 176.094 -0.008 0.000 1.276 40 V CA -0.657 61.640 62.300 -0.005 0.000 0.993 40 V CB 2.192 34.011 31.823 -0.007 0.000 1.076 40 V HN 0.802 nan 8.190 nan 0.000 0.434 41 I N 4.684 125.249 120.570 -0.008 0.000 2.328 41 I HA 0.364 4.534 4.170 0.000 0.000 0.287 41 I C -2.446 173.659 176.117 -0.019 0.000 1.012 41 I CA -1.920 59.374 61.300 -0.011 0.000 1.195 41 I CB 1.999 39.996 38.000 -0.005 0.000 1.350 41 I HN 0.392 nan 8.210 nan 0.000 0.464 42 P HA -0.020 nan 4.420 nan 0.000 0.267 42 P C 0.851 178.116 177.300 -0.057 0.000 1.200 42 P CA 0.114 63.185 63.100 -0.048 0.000 0.772 42 P CB 0.542 32.211 31.700 -0.053 0.000 0.855 43 T N -1.363 113.136 114.554 -0.092 0.000 3.065 43 T HA 0.240 4.590 4.350 0.000 0.000 0.252 43 T C 1.301 175.869 174.700 -0.220 0.000 1.099 43 T CA 0.531 62.562 62.100 -0.115 0.000 1.063 43 T CB -0.676 68.114 68.868 -0.131 0.000 0.948 43 T HN 0.648 nan 8.240 nan 0.000 0.506 44 G N 0.381 109.033 108.800 -0.246 0.000 2.159 44 G HA2 -0.172 3.788 3.960 0.000 0.000 0.227 44 G HA3 -0.172 3.788 3.960 0.000 0.000 0.227 44 G C 0.148 174.783 174.900 -0.441 0.000 0.986 44 G CA 0.100 44.971 45.100 -0.382 0.000 0.651 44 G HN 1.131 nan 8.290 nan 0.000 0.523 45 S N -0.162 115.309 115.700 -0.382 0.000 2.461 45 S HA 0.458 4.928 4.470 0.000 0.000 0.216 45 S C 1.212 175.681 174.600 -0.217 0.000 1.201 45 S CA 0.374 58.351 58.200 -0.372 0.000 1.171 45 S CB 0.345 63.135 63.200 -0.684 0.000 1.169 45 S HN 1.356 nan 8.310 nan 0.000 0.456 46 I N 5.459 125.941 120.570 -0.147 0.000 2.191 46 I HA -0.293 3.877 4.170 0.000 0.000 0.248 46 I C 2.210 178.292 176.117 -0.059 0.000 1.061 46 I CA 2.788 64.035 61.300 -0.089 0.000 1.329 46 I CB -0.556 37.402 38.000 -0.070 0.000 1.024 46 I HN 0.768 nan 8.210 nan 0.000 0.423 47 A N 0.032 122.826 122.820 -0.043 0.000 1.859 47 A HA -0.245 4.075 4.320 0.000 0.000 0.217 47 A C 2.284 179.886 177.584 0.031 0.000 1.198 47 A CA 2.308 54.355 52.037 0.017 0.000 0.629 47 A CB -1.301 17.749 19.000 0.083 0.000 0.830 47 A HN 0.592 nan 8.150 nan 0.000 0.446 48 L N -0.228 121.005 121.223 0.017 0.000 2.201 48 L HA -0.109 4.231 4.340 0.000 0.000 0.212 48 L C 1.606 178.469 176.870 -0.011 0.000 1.105 48 L CA 2.220 57.080 54.840 0.033 0.000 0.775 48 L CB -0.566 41.494 42.059 0.002 0.000 0.913 48 L HN 0.358 nan 8.230 nan 0.000 0.440 49 D N -0.715 119.656 120.400 -0.047 0.000 2.117 49 D HA -0.128 4.512 4.640 0.000 0.000 0.197 49 D C 1.315 177.604 176.300 -0.020 0.000 0.987 49 D CA 1.545 55.520 54.000 -0.041 0.000 0.829 49 D CB 0.132 40.897 40.800 -0.058 0.000 0.961 49 D HN 0.262 nan 8.370 nan 0.000 0.460 50 V N 0.108 120.015 119.914 -0.013 0.000 2.966 50 V HA 0.480 4.601 4.120 0.000 0.000 0.378 50 V C 0.446 176.545 176.094 0.009 0.000 1.279 50 V CA 0.420 62.719 62.300 -0.003 0.000 1.439 50 V CB -0.053 31.769 31.823 -0.003 0.000 1.451 50 V HN 0.157 nan 8.190 nan 0.000 0.570 51 A N 1.012 123.839 122.820 0.012 0.000 2.334 51 A HA 0.370 4.690 4.320 0.000 0.000 0.184 51 A C 1.324 178.916 177.584 0.014 0.000 1.594 51 A CA 0.129 52.179 52.037 0.022 0.000 1.162 51 A CB 0.161 19.185 19.000 0.039 0.000 1.426 51 A HN 0.480 nan 8.150 nan 0.000 0.494 52 L N -0.595 120.632 121.223 0.007 0.000 2.418 52 L HA 0.207 4.547 4.340 0.000 0.000 0.218 52 L C 2.052 178.919 176.870 -0.005 0.000 1.125 52 L CA 1.147 55.987 54.840 -0.000 0.000 0.835 52 L CB 0.145 42.203 42.059 -0.002 0.000 0.953 52 L HN 0.659 nan 8.230 nan 0.000 0.454 53 G N 1.037 109.836 108.800 -0.003 0.000 2.812 53 G HA2 -0.350 3.610 3.960 0.000 0.000 0.219 53 G HA3 -0.350 3.610 3.960 0.000 0.000 0.219 53 G C 0.864 175.761 174.900 -0.004 0.000 1.275 53 G CA 0.327 45.425 45.100 -0.003 0.000 0.769 53 G HN 0.385 nan 8.290 nan 0.000 0.527 54 I N -0.211 120.356 120.570 -0.005 0.000 3.806 54 I HA 0.531 4.701 4.170 0.000 0.000 0.321 54 I C 1.548 177.660 176.117 -0.008 0.000 1.315 54 I CA 0.638 61.935 61.300 -0.005 0.000 1.148 54 I CB -0.394 37.604 38.000 -0.004 0.000 1.028 54 I HN 1.491 nan 8.210 nan 0.000 0.415 55 G N 1.146 109.939 108.800 -0.011 0.000 2.221 55 G HA2 0.008 3.969 3.960 0.000 0.000 0.265 55 G HA3 0.008 3.969 3.960 0.000 0.000 0.265 55 G C 0.334 175.221 174.900 -0.023 0.000 1.041 55 G CA 0.076 45.165 45.100 -0.017 0.000 0.807 55 G HN 1.290 nan 8.290 nan 0.000 0.502 56 G N -1.784 107.004 108.800 -0.021 0.000 2.350 56 G HA2 0.446 4.406 3.960 0.000 0.000 0.276 56 G HA3 0.446 4.406 3.960 0.000 0.000 0.276 56 G C -0.884 174.009 174.900 -0.013 0.000 1.313 56 G CA -0.521 44.565 45.100 -0.023 0.000 0.903 56 G HN 0.888 nan 8.290 nan 0.000 0.490 57 L N 2.544 123.762 121.223 -0.009 0.000 2.307 57 L HA 0.470 4.810 4.340 0.000 0.000 0.282 57 L C -1.698 175.174 176.870 0.003 0.000 1.051 57 L CA -1.830 53.010 54.840 0.000 0.000 0.804 57 L CB 1.991 44.053 42.059 0.004 0.000 1.197 57 L HN 0.369 nan 8.230 nan 0.000 0.431 58 P HA 0.131 nan 4.420 nan 0.000 0.271 58 P C -1.001 176.306 177.300 0.012 0.000 1.216 58 P CA -0.246 62.860 63.100 0.009 0.000 0.776 58 P CB 0.788 32.496 31.700 0.013 0.000 0.881 59 R N 0.857 121.363 120.500 0.010 0.000 2.532 59 R HA 0.462 4.802 4.340 0.000 0.000 0.272 59 R C 1.092 177.401 176.300 0.015 0.000 1.032 59 R CA -0.065 56.041 56.100 0.010 0.000 1.089 59 R CB 0.159 30.462 30.300 0.006 0.000 1.098 59 R HN 0.779 nan 8.270 nan 0.000 0.526 60 G N 1.405 110.214 108.800 0.015 0.000 2.258 60 G HA2 -0.298 3.662 3.960 0.000 0.000 0.274 60 G HA3 -0.298 3.662 3.960 0.000 0.000 0.274 60 G C -0.066 174.854 174.900 0.033 0.000 1.021 60 G CA 0.406 45.519 45.100 0.021 0.000 0.798 60 G HN 0.401 nan 8.290 nan 0.000 0.507 61 R N -1.164 119.358 120.500 0.037 0.000 2.854 61 R HA 0.620 4.960 4.340 0.000 0.000 0.271 61 R C -0.519 175.824 176.300 0.071 0.000 0.994 61 R CA -0.833 55.300 56.100 0.055 0.000 0.945 61 R CB 2.087 32.414 30.300 0.047 0.000 1.194 61 R HN 0.365 nan 8.270 nan 0.000 0.476 62 V N 3.803 123.780 119.914 0.105 0.000 2.385 62 V HA 0.334 4.454 4.120 0.000 0.000 0.269 62 V C -0.544 175.638 176.094 0.147 0.000 1.043 62 V CA -0.435 61.957 62.300 0.155 0.000 0.906 62 V CB 0.635 32.583 31.823 0.208 0.000 0.995 62 V HN 0.477 nan 8.190 nan 0.000 0.467 63 I N 6.274 126.929 120.570 0.142 0.000 2.392 63 I HA 0.492 4.662 4.170 0.000 0.000 0.295 63 I C 0.099 176.323 176.117 0.178 0.000 0.985 63 I CA 0.085 61.460 61.300 0.124 0.000 1.221 63 I CB 1.744 39.791 38.000 0.079 0.000 1.366 63 I HN 0.704 nan 8.210 nan 0.000 0.467 64 E N 6.676 126.975 120.200 0.166 0.000 2.176 64 E HA 0.594 4.944 4.350 0.000 0.000 0.267 64 E C -1.446 175.282 176.600 0.214 0.000 0.893 64 E CA -0.536 55.985 56.400 0.202 0.000 0.761 64 E CB 1.245 31.044 29.700 0.164 0.000 1.133 64 E HN 0.507 nan 8.360 nan 0.000 0.409 65 I N 6.087 126.782 120.570 0.208 0.000 2.411 65 I HA 0.294 4.464 4.170 0.000 0.000 0.284 65 I C -0.835 175.411 176.117 0.215 0.000 1.012 65 I CA -0.917 60.482 61.300 0.165 0.000 1.119 65 I CB 0.484 38.548 38.000 0.107 0.000 1.261 65 I HN 0.503 nan 8.210 nan 0.000 0.448 66 Y N 4.502 124.836 120.300 0.057 0.000 2.659 66 Y HA 1.012 5.562 4.550 0.000 0.000 0.333 66 Y C 0.163 176.089 175.900 0.043 0.000 1.064 66 Y CA -1.238 56.891 58.100 0.048 0.000 1.141 66 Y CB 1.539 40.022 38.460 0.037 0.000 1.316 66 Y HN 0.686 nan 8.280 nan 0.000 0.509 67 G N -0.101 108.778 108.800 0.131 0.000 2.369 67 G HA2 0.285 4.245 3.960 0.000 0.000 0.307 67 G HA3 0.285 4.245 3.960 0.000 0.000 0.307 67 G C -3.460 171.476 174.900 0.060 0.000 1.327 67 G CA -1.224 43.883 45.100 0.013 0.000 0.963 67 G HN 0.569 nan 8.290 nan 0.000 0.590 68 P HA 0.245 nan 4.420 nan 0.000 0.272 68 P C -0.167 177.154 177.300 0.036 0.000 1.254 68 P CA -0.066 63.055 63.100 0.036 0.000 0.795 68 P CB 0.433 32.144 31.700 0.019 0.000 1.022 69 E N 0.197 120.419 120.200 0.035 0.000 2.259 69 E HA 0.176 4.526 4.350 0.000 0.000 0.281 69 E C -0.176 176.443 176.600 0.031 0.000 1.037 69 E CA 0.186 56.608 56.400 0.037 0.000 0.854 69 E CB -0.057 29.663 29.700 0.033 0.000 1.051 69 E HN 0.344 nan 8.360 nan 0.000 0.409 70 S N 1.413 117.135 115.700 0.036 0.000 3.533 70 S HA -0.153 4.317 4.470 0.000 0.000 0.287 70 S C 0.913 175.525 174.600 0.021 0.000 1.241 70 S CA 0.669 58.888 58.200 0.032 0.000 0.858 70 S CB -1.338 61.883 63.200 0.034 0.000 1.033 70 S HN 0.546 nan 8.310 nan 0.000 0.619 71 S N -0.290 115.421 115.700 0.019 0.000 2.371 71 S HA 0.408 4.878 4.470 0.000 0.000 0.221 71 S C 1.933 176.540 174.600 0.012 0.000 1.036 71 S CA 0.931 59.128 58.200 -0.004 0.000 0.965 71 S CB 0.285 63.476 63.200 -0.016 0.000 0.845 71 S HN 1.311 nan 8.310 nan 0.000 0.475 72 G N 0.286 109.119 108.800 0.055 0.000 3.609 72 G HA2 -0.095 3.865 3.960 0.000 0.000 0.219 72 G HA3 -0.095 3.865 3.960 0.000 0.000 0.219 72 G C 0.708 175.692 174.900 0.140 0.000 0.951 72 G CA 0.267 45.435 45.100 0.113 0.000 0.867 72 G HN 0.251 nan 8.290 nan 0.000 0.478 73 K N 1.114 121.579 120.400 0.107 0.000 2.017 73 K HA -0.251 4.069 4.320 0.000 0.000 0.229 73 K C 2.417 179.098 176.600 0.135 0.000 1.004 73 K CA 2.919 59.272 56.287 0.111 0.000 0.991 73 K CB -1.336 31.220 32.500 0.094 0.000 0.773 73 K HN 0.363 nan 8.250 nan 0.000 0.453 74 T N 0.557 115.200 114.554 0.149 0.000 2.653 74 T HA -0.222 4.128 4.350 0.000 0.000 0.268 74 T C 1.898 176.712 174.700 0.190 0.000 1.035 74 T CA 2.222 64.433 62.100 0.186 0.000 1.154 74 T CB -0.815 68.178 68.868 0.208 0.000 0.862 74 T HN 0.421 nan 8.240 nan 0.000 0.441 75 T N 2.044 116.726 114.554 0.213 0.000 2.595 75 T HA -0.128 4.222 4.350 0.000 0.000 0.264 75 T C 2.182 176.997 174.700 0.191 0.000 1.058 75 T CA 1.409 63.637 62.100 0.213 0.000 1.166 75 T CB -0.892 68.150 68.868 0.289 0.000 0.863 75 T HN 0.168 nan 8.240 nan 0.000 0.415 76 V N 1.835 121.869 119.914 0.200 0.000 2.317 76 V HA -0.277 3.843 4.120 0.000 0.000 0.251 76 V C 2.840 179.010 176.094 0.126 0.000 1.065 76 V CA 1.939 64.329 62.300 0.151 0.000 1.049 76 V CB -1.310 30.596 31.823 0.138 0.000 0.651 76 V HN 0.606 nan 8.190 nan 0.000 0.450 77 A N -0.425 122.466 122.820 0.118 0.000 1.841 77 A HA -0.117 4.203 4.320 0.000 0.000 0.214 77 A C 2.171 179.811 177.584 0.093 0.000 1.195 77 A CA 1.736 53.830 52.037 0.095 0.000 0.611 77 A CB -0.598 18.462 19.000 0.099 0.000 0.835 77 A HN 0.479 nan 8.150 nan 0.000 0.443 78 L N -1.069 120.210 121.223 0.093 0.000 2.129 78 L HA -0.235 4.105 4.340 0.000 0.000 0.212 78 L C 2.670 179.500 176.870 -0.067 0.000 1.087 78 L CA 1.251 56.100 54.840 0.015 0.000 0.757 78 L CB -0.678 41.344 42.059 -0.062 0.000 0.896 78 L HN 0.490 nan 8.230 nan 0.000 0.434 79 H N -0.366 118.689 119.070 -0.026 0.000 2.333 79 H HA -0.024 4.532 4.556 0.000 0.000 0.302 79 H C 2.277 177.579 175.328 -0.044 0.000 1.075 79 H CA 1.405 57.418 56.048 -0.059 0.000 1.348 79 H CB -0.003 29.707 29.762 -0.086 0.000 1.393 79 H HN 0.324 nan 8.280 nan 0.000 0.509 80 A N 0.617 123.499 122.820 0.104 0.000 2.024 80 A HA -0.124 4.196 4.320 0.000 0.000 0.220 80 A C 2.749 180.352 177.584 0.032 0.000 1.164 80 A CA 1.590 53.656 52.037 0.047 0.000 0.643 80 A CB -0.680 18.340 19.000 0.034 0.000 0.806 80 A HN 0.216 nan 8.150 nan 0.000 0.451 81 V N -0.558 119.376 119.914 0.034 0.000 2.273 81 V HA -0.133 3.987 4.120 0.000 0.000 0.242 81 V C 3.023 179.120 176.094 0.005 0.000 1.035 81 V CA 1.657 63.972 62.300 0.024 0.000 1.013 81 V CB -1.337 30.513 31.823 0.044 0.000 0.652 81 V HN 0.567 nan 8.190 nan 0.000 0.452 82 A N 0.408 123.220 122.820 -0.014 0.000 1.978 82 A HA -0.254 4.066 4.320 0.000 0.000 0.220 82 A C 2.087 179.670 177.584 -0.001 0.000 1.170 82 A CA 2.169 54.191 52.037 -0.025 0.000 0.636 82 A CB -0.672 18.290 19.000 -0.064 0.000 0.810 82 A HN 0.598 nan 8.150 nan 0.000 0.448 83 N N 0.182 118.893 118.700 0.018 0.000 2.109 83 N HA -0.062 4.678 4.740 0.000 0.000 0.188 83 N C 1.959 177.469 175.510 0.000 0.000 1.034 83 N CA 1.561 54.617 53.050 0.010 0.000 0.846 83 N CB -0.607 37.885 38.487 0.009 0.000 1.010 83 N HN 0.418 nan 8.380 nan 0.000 0.425 84 A N 0.889 123.710 122.820 0.002 0.000 2.076 84 A HA -0.178 4.142 4.320 0.000 0.000 0.220 84 A C 2.140 179.722 177.584 -0.003 0.000 1.160 84 A CA 1.302 53.339 52.037 -0.002 0.000 0.653 84 A CB -0.470 18.530 19.000 -0.000 0.000 0.801 84 A HN 0.385 nan 8.150 nan 0.000 0.455 85 Q N -1.053 118.745 119.800 -0.004 0.000 2.137 85 Q HA 0.044 4.384 4.340 0.000 0.000 0.198 85 Q C 2.291 178.285 176.000 -0.010 0.000 0.960 85 Q CA 0.928 56.726 55.803 -0.008 0.000 0.847 85 Q CB -0.258 28.474 28.738 -0.011 0.000 0.915 85 Q HN 0.640 nan 8.270 nan 0.000 0.448 86 A N 0.790 123.604 122.820 -0.010 0.000 1.908 86 A HA -0.110 4.210 4.320 0.000 0.000 0.218 86 A C 1.925 179.503 177.584 -0.010 0.000 1.181 86 A CA 1.578 53.608 52.037 -0.012 0.000 0.627 86 A CB -0.698 18.295 19.000 -0.011 0.000 0.818 86 A HN 0.420 nan 8.150 nan 0.000 0.445 87 A N -1.004 121.810 122.820 -0.009 0.000 2.346 87 A HA 0.433 4.753 4.320 0.000 0.000 0.242 87 A C 1.534 179.113 177.584 -0.007 0.000 1.323 87 A CA 0.881 52.913 52.037 -0.008 0.000 0.940 87 A CB -1.609 17.386 19.000 -0.008 0.000 0.943 87 A HN 1.938 nan 8.150 nan 0.000 0.501 88 G N -1.306 107.489 108.800 -0.008 0.000 2.225 88 G HA2 -0.066 3.894 3.960 0.000 0.000 0.267 88 G HA3 -0.066 3.894 3.960 0.000 0.000 0.267 88 G C 0.582 175.479 174.900 -0.006 0.000 1.024 88 G CA 0.387 45.483 45.100 -0.007 0.000 0.784 88 G HN 1.421 nan 8.290 nan 0.000 0.507 89 G N -1.627 107.170 108.800 -0.006 0.000 2.412 89 G HA2 0.694 4.654 3.960 0.000 0.000 0.318 89 G HA3 0.694 4.654 3.960 0.000 0.000 0.318 89 G C -0.089 174.809 174.900 -0.004 0.000 1.146 89 G CA 0.070 45.167 45.100 -0.004 0.000 0.882 89 G HN 1.375 nan 8.290 nan 0.000 0.501 90 V N 0.951 120.864 119.914 -0.003 0.000 2.427 90 V HA 0.820 4.940 4.120 0.000 0.000 0.286 90 V C 0.195 176.290 176.094 0.001 0.000 1.034 90 V CA -0.240 62.059 62.300 -0.001 0.000 0.893 90 V CB 0.862 32.684 31.823 -0.001 0.000 0.982 90 V HN 1.201 nan 8.190 nan 0.000 0.452 91 A N 5.516 128.341 122.820 0.008 0.000 2.356 91 A HA 1.025 5.345 4.320 0.000 0.000 0.323 91 A C -0.165 177.438 177.584 0.032 0.000 1.119 91 A CA -0.224 51.823 52.037 0.017 0.000 0.790 91 A CB 1.822 20.838 19.000 0.027 0.000 1.273 91 A HN 2.043 nan 8.150 nan 0.000 0.452 92 A N 0.239 123.078 122.820 0.033 0.000 2.413 92 A HA 0.813 5.134 4.320 0.000 0.000 0.307 92 A C -1.509 176.134 177.584 0.099 0.000 1.087 92 A CA -0.386 51.684 52.037 0.055 0.000 0.750 92 A CB 1.062 20.070 19.000 0.014 0.000 1.296 92 A HN 1.445 nan 8.150 nan 0.000 0.423 93 F N 1.968 121.898 119.950 -0.034 0.000 2.771 93 F HA 0.525 5.052 4.527 0.000 0.000 0.365 93 F C -1.096 174.691 175.800 -0.022 0.000 1.169 93 F CA -0.841 57.140 58.000 -0.031 0.000 1.093 93 F CB 0.852 39.842 39.000 -0.017 0.000 1.363 93 F HN 0.348 nan 8.300 nan 0.000 0.496 94 I N 4.883 125.410 120.570 -0.072 0.000 2.421 94 I HA 0.098 4.268 4.170 0.000 0.000 0.291 94 I C 0.135 176.287 176.117 0.058 0.000 1.089 94 I CA 0.264 61.564 61.300 -0.000 0.000 1.354 94 I CB 0.061 38.012 38.000 -0.081 0.000 1.413 94 I HN 0.379 nan 8.210 nan 0.000 0.513 95 D N 5.952 126.495 120.400 0.238 0.000 2.274 95 D HA 0.487 5.128 4.640 0.000 0.000 0.239 95 D C 0.166 176.609 176.300 0.239 0.000 1.104 95 D CA -0.235 53.954 54.000 0.316 0.000 0.840 95 D CB 1.672 42.702 40.800 0.383 0.000 1.100 95 D HN 0.590 nan 8.370 nan 0.000 0.477 96 A N 3.708 126.620 122.820 0.153 0.000 2.545 96 A HA 0.182 4.502 4.320 0.000 0.000 0.263 96 A C 1.001 178.505 177.584 -0.133 0.000 1.202 96 A CA -0.163 51.905 52.037 0.052 0.000 0.959 96 A CB 0.387 19.408 19.000 0.035 0.000 1.124 96 A HN 0.602 nan 8.150 nan 0.000 0.543 97 E N -0.920 119.221 120.200 -0.098 0.000 2.536 97 E HA 0.117 4.467 4.350 0.000 0.000 0.220 97 E C -0.780 175.717 176.600 -0.171 0.000 0.876 97 E CA -0.093 56.183 56.400 -0.207 0.000 1.190 97 E CB 0.062 29.747 29.700 -0.024 0.000 1.191 97 E HN 0.785 nan 8.360 nan 0.000 0.557 98 H N -0.351 118.768 119.070 0.083 0.000 2.819 98 H HA -0.157 4.399 4.556 0.000 0.000 0.315 98 H C 0.235 175.587 175.328 0.040 0.000 1.242 98 H CA 0.038 56.119 56.048 0.054 0.000 1.157 98 H CB -1.357 28.427 29.762 0.037 0.000 1.451 98 H HN 0.248 nan 8.280 nan 0.000 0.430 99 A N 0.489 123.397 122.820 0.146 0.000 2.609 99 A HA 0.322 4.642 4.320 0.000 0.000 0.286 99 A C 0.445 178.060 177.584 0.052 0.000 1.138 99 A CA -0.428 51.660 52.037 0.087 0.000 0.960 99 A CB 0.583 19.630 19.000 0.078 0.000 1.208 99 A HN 0.221 nan 8.150 nan 0.000 0.541 100 L N 0.496 121.724 121.223 0.009 0.000 2.439 100 L HA 0.462 4.802 4.340 0.000 0.000 0.269 100 L C -0.557 176.285 176.870 -0.046 0.000 1.179 100 L CA 0.374 55.163 54.840 -0.085 0.000 0.828 100 L CB 0.844 42.720 42.059 -0.305 0.000 1.106 100 L HN 0.187 nan 8.230 nan 0.000 0.467 101 D N 5.190 125.582 120.400 -0.013 0.000 2.412 101 D HA 0.365 5.005 4.640 0.000 0.000 0.276 101 D C -1.972 174.346 176.300 0.030 0.000 1.196 101 D CA -1.984 52.026 54.000 0.018 0.000 0.905 101 D CB 1.294 42.120 40.800 0.043 0.000 1.081 101 D HN 0.257 nan 8.370 nan 0.000 0.502 102 P HA -0.205 nan 4.420 nan 0.000 0.218 102 P C 0.943 178.236 177.300 -0.012 0.000 1.165 102 P CA 1.206 64.278 63.100 -0.046 0.000 0.922 102 P CB 0.300 31.967 31.700 -0.055 0.000 0.794 103 D N -2.145 118.263 120.400 0.014 0.000 2.170 103 D HA -0.241 4.399 4.640 0.000 0.000 0.193 103 D C 1.888 178.228 176.300 0.068 0.000 1.004 103 D CA 1.423 55.441 54.000 0.030 0.000 0.860 103 D CB -0.726 40.097 40.800 0.038 0.000 0.931 103 D HN 0.288 nan 8.370 nan 0.000 0.448 104 Y N 1.404 121.680 120.300 -0.039 0.000 2.153 104 Y HA 0.011 4.561 4.550 0.000 0.000 0.289 104 Y C 2.334 178.197 175.900 -0.062 0.000 1.127 104 Y CA 1.425 59.504 58.100 -0.035 0.000 1.131 104 Y CB -0.606 37.840 38.460 -0.023 0.000 0.995 104 Y HN -0.070 nan 8.280 nan 0.000 0.505 105 A N 0.602 123.318 122.820 -0.173 0.000 2.076 105 A HA -0.167 4.153 4.320 0.000 0.000 0.220 105 A C 2.268 179.706 177.584 -0.244 0.000 1.160 105 A CA 2.396 54.256 52.037 -0.295 0.000 0.653 105 A CB -1.192 17.708 19.000 -0.166 0.000 0.801 105 A HN 0.526 nan 8.150 nan 0.000 0.455 106 K N 0.448 120.756 120.400 -0.153 0.000 2.031 106 K HA -0.039 4.281 4.320 0.000 0.000 0.205 106 K C 1.954 178.479 176.600 -0.126 0.000 1.049 106 K CA 1.615 57.834 56.287 -0.113 0.000 0.939 106 K CB -0.657 31.805 32.500 -0.064 0.000 0.717 106 K HN 0.606 nan 8.250 nan 0.000 0.438 107 K N 0.317 120.637 120.400 -0.133 0.000 2.360 107 K HA 0.105 4.425 4.320 0.000 0.000 0.201 107 K C 1.903 178.400 176.600 -0.173 0.000 1.046 107 K CA 0.966 57.184 56.287 -0.114 0.000 0.945 107 K CB -0.192 32.270 32.500 -0.062 0.000 0.750 107 K HN 0.309 nan 8.250 nan 0.000 0.464 108 L N -0.782 120.261 121.223 -0.301 0.000 2.418 108 L HA 0.038 4.378 4.340 0.000 0.000 0.218 108 L C 1.265 177.999 176.870 -0.227 0.000 1.125 108 L CA 0.745 55.360 54.840 -0.374 0.000 0.835 108 L CB -0.052 41.601 42.059 -0.678 0.000 0.953 108 L HN 0.446 nan 8.230 nan 0.000 0.454 109 G N -0.149 108.553 108.800 -0.163 0.000 2.175 109 G HA2 -0.196 3.764 3.960 0.000 0.000 0.182 109 G HA3 -0.196 3.764 3.960 0.000 0.000 0.182 109 G C 0.064 174.909 174.900 -0.091 0.000 1.003 109 G CA -0.275 44.767 45.100 -0.096 0.000 0.666 109 G HN 0.035 nan 8.290 nan 0.000 0.506 110 V N 1.240 121.081 119.914 -0.121 0.000 2.488 110 V HA 0.403 4.523 4.120 0.000 0.000 0.277 110 V C 0.528 176.579 176.094 -0.071 0.000 1.046 110 V CA 0.004 62.248 62.300 -0.093 0.000 0.986 110 V CB 1.599 33.354 31.823 -0.113 0.000 0.989 110 V HN 0.342 nan 8.190 nan 0.000 0.475 111 D N 3.734 124.104 120.400 -0.050 0.000 2.470 111 D HA 0.085 4.725 4.640 0.000 0.000 0.226 111 D C 1.609 177.884 176.300 -0.042 0.000 1.196 111 D CA 0.448 54.423 54.000 -0.041 0.000 0.979 111 D CB 0.799 41.582 40.800 -0.029 0.000 1.059 111 D HN 0.772 nan 8.370 nan 0.000 0.515 112 T N 0.111 114.633 114.554 -0.052 0.000 2.759 112 T HA -0.233 4.117 4.350 0.000 0.000 0.269 112 T C 1.443 176.117 174.700 -0.043 0.000 1.042 112 T CA 1.203 63.269 62.100 -0.057 0.000 1.140 112 T CB -0.234 68.593 68.868 -0.068 0.000 0.864 112 T HN 0.201 nan 8.240 nan 0.000 0.455 113 D N 2.159 122.537 120.400 -0.035 0.000 2.149 113 D HA -0.105 4.535 4.640 0.000 0.000 0.194 113 D C 2.078 178.364 176.300 -0.022 0.000 1.001 113 D CA 1.970 55.953 54.000 -0.028 0.000 0.849 113 D CB -0.303 40.483 40.800 -0.024 0.000 0.939 113 D HN 0.700 nan 8.370 nan 0.000 0.449 114 S N -0.726 114.961 115.700 -0.020 0.000 2.582 114 S HA 0.163 4.633 4.470 0.000 0.000 0.234 114 S C 0.487 175.082 174.600 -0.009 0.000 0.961 114 S CA -0.559 57.633 58.200 -0.014 0.000 0.953 114 S CB -0.169 63.024 63.200 -0.012 0.000 0.800 114 S HN 0.176 nan 8.310 nan 0.000 0.471 115 L N 2.431 123.646 121.223 -0.014 0.000 2.313 115 L HA 0.441 4.781 4.340 0.000 0.000 0.282 115 L C -0.639 176.236 176.870 0.008 0.000 1.092 115 L CA -0.668 54.170 54.840 -0.003 0.000 0.831 115 L CB 0.789 42.835 42.059 -0.021 0.000 1.159 115 L HN 0.329 nan 8.230 nan 0.000 0.442 116 L N 6.181 127.419 121.223 0.026 0.000 2.361 116 L HA 0.288 4.628 4.340 0.000 0.000 0.278 116 L C -0.423 176.487 176.870 0.067 0.000 1.113 116 L CA -0.248 54.612 54.840 0.033 0.000 0.849 116 L CB 1.282 43.357 42.059 0.027 0.000 1.155 116 L HN 0.393 nan 8.230 nan 0.000 0.452 117 V N 2.744 122.691 119.914 0.055 0.000 2.680 117 V HA 0.539 4.659 4.120 0.000 0.000 0.309 117 V C -0.216 175.920 176.094 0.071 0.000 1.052 117 V CA -0.498 61.856 62.300 0.090 0.000 0.908 117 V CB 2.080 33.926 31.823 0.037 0.000 1.001 117 V HN 0.750 nan 8.190 nan 0.000 0.431 118 S N 2.929 118.688 115.700 0.099 0.000 2.541 118 S HA 0.564 5.034 4.470 0.000 0.000 0.280 118 S C -1.123 173.531 174.600 0.092 0.000 1.112 118 S CA -0.639 57.602 58.200 0.068 0.000 0.925 118 S CB 1.812 65.042 63.200 0.050 0.000 1.067 118 S HN 0.754 nan 8.310 nan 0.000 0.479 119 Q N 3.424 123.264 119.800 0.067 0.000 2.798 119 Q HA 0.321 4.661 4.340 0.000 0.000 0.250 119 Q C -2.570 173.481 176.000 0.084 0.000 1.006 119 Q CA -1.739 54.119 55.803 0.091 0.000 0.759 119 Q CB 0.998 29.745 28.738 0.014 0.000 1.201 119 Q HN 0.447 nan 8.270 nan 0.000 0.486 120 P HA -0.092 nan 4.420 nan 0.000 0.269 120 P C 0.067 177.415 177.300 0.079 0.000 1.205 120 P CA 0.160 63.300 63.100 0.068 0.000 0.780 120 P CB 0.873 32.609 31.700 0.060 0.000 0.858 121 D N -1.196 119.238 120.400 0.057 0.000 2.262 121 D HA -0.004 4.636 4.640 0.000 0.000 0.212 121 D C 1.009 177.340 176.300 0.051 0.000 0.964 121 D CA 1.221 55.255 54.000 0.056 0.000 0.875 121 D CB 0.033 40.856 40.800 0.039 0.000 0.996 121 D HN 0.511 nan 8.370 nan 0.000 0.497 122 T N -3.293 111.287 114.554 0.043 0.000 2.858 122 T HA 0.540 4.890 4.350 0.000 0.000 0.285 122 T C 1.317 176.039 174.700 0.037 0.000 1.052 122 T CA -0.262 61.860 62.100 0.037 0.000 1.009 122 T CB 1.776 70.662 68.868 0.030 0.000 1.241 122 T HN -0.082 nan 8.240 nan 0.000 0.542 123 G N 0.005 108.824 108.800 0.032 0.000 2.404 123 G HA2 -0.046 3.915 3.960 0.000 0.000 0.214 123 G HA3 -0.046 3.915 3.960 0.000 0.000 0.214 123 G C 1.115 176.035 174.900 0.033 0.000 1.189 123 G CA 0.742 45.862 45.100 0.033 0.000 0.789 123 G HN 0.815 nan 8.290 nan 0.000 0.533 124 E N 0.131 120.347 120.200 0.027 0.000 2.058 124 E HA -0.174 4.176 4.350 0.000 0.000 0.194 124 E C 2.426 179.042 176.600 0.025 0.000 0.997 124 E CA 1.274 57.688 56.400 0.024 0.000 0.801 124 E CB -0.239 29.473 29.700 0.020 0.000 0.746 124 E HN 0.545 nan 8.360 nan 0.000 0.450 125 Q N 0.012 119.828 119.800 0.026 0.000 2.152 125 Q HA -0.266 4.074 4.340 0.000 0.000 0.206 125 Q C 2.103 178.118 176.000 0.026 0.000 0.985 125 Q CA 1.567 57.385 55.803 0.025 0.000 0.863 125 Q CB -0.161 28.594 28.738 0.027 0.000 0.904 125 Q HN 0.334 nan 8.270 nan 0.000 0.422 126 A N 0.713 123.553 122.820 0.033 0.000 1.845 126 A HA -0.195 4.125 4.320 0.000 0.000 0.215 126 A C 2.047 179.645 177.584 0.024 0.000 1.195 126 A CA 1.476 53.531 52.037 0.031 0.000 0.616 126 A CB -0.905 18.120 19.000 0.041 0.000 0.832 126 A HN 0.429 nan 8.150 nan 0.000 0.443 127 L N -0.841 120.406 121.223 0.040 0.000 2.079 127 L HA -0.194 4.146 4.340 0.000 0.000 0.210 127 L C 2.717 179.600 176.870 0.022 0.000 1.081 127 L CA 1.491 56.359 54.840 0.047 0.000 0.752 127 L CB -0.545 41.551 42.059 0.062 0.000 0.896 127 L HN 0.365 nan 8.230 nan 0.000 0.433 128 E N 0.307 120.517 120.200 0.017 0.000 2.107 128 E HA -0.122 4.228 4.350 0.000 0.000 0.191 128 E C 2.313 178.917 176.600 0.006 0.000 0.982 128 E CA 1.000 57.406 56.400 0.010 0.000 0.809 128 E CB -0.011 29.696 29.700 0.010 0.000 0.756 128 E HN 0.499 nan 8.360 nan 0.000 0.459 129 I N 0.727 121.301 120.570 0.006 0.000 2.226 129 I HA -0.262 3.908 4.170 0.000 0.000 0.245 129 I C 2.398 178.511 176.117 -0.006 0.000 1.100 129 I CA 1.026 62.328 61.300 0.003 0.000 1.374 129 I CB -0.286 37.719 38.000 0.008 0.000 1.057 129 I HN 0.007 nan 8.210 nan 0.000 0.413 130 A N 0.062 122.873 122.820 -0.014 0.000 1.972 130 A HA -0.279 4.041 4.320 0.000 0.000 0.219 130 A C 2.138 179.706 177.584 -0.025 0.000 1.169 130 A CA 2.014 54.029 52.037 -0.035 0.000 0.635 130 A CB -0.610 18.355 19.000 -0.060 0.000 0.810 130 A HN 0.512 nan 8.150 nan 0.000 0.446 131 D N 0.347 120.741 120.400 -0.010 0.000 2.084 131 D HA -0.173 4.467 4.640 0.000 0.000 0.196 131 D C 2.144 178.441 176.300 -0.006 0.000 0.985 131 D CA 1.999 55.996 54.000 -0.006 0.000 0.826 131 D CB -0.203 40.596 40.800 -0.000 0.000 0.978 131 D HN 0.577 nan 8.370 nan 0.000 0.456 132 M N -0.276 119.322 119.600 -0.004 0.000 2.229 132 M HA -0.073 4.407 4.480 0.000 0.000 0.264 132 M C 2.417 178.714 176.300 -0.005 0.000 1.063 132 M CA 0.876 56.175 55.300 -0.003 0.000 1.114 132 M CB -0.521 32.079 32.600 -0.000 0.000 1.387 132 M HN -0.047 nan 8.290 nan 0.000 0.420 133 L N 1.268 122.487 121.223 -0.008 0.000 2.083 133 L HA -0.051 4.290 4.340 0.000 0.000 0.209 133 L C 2.297 179.160 176.870 -0.013 0.000 1.083 133 L CA 1.626 56.461 54.840 -0.010 0.000 0.752 133 L CB -0.403 41.648 42.059 -0.013 0.000 0.899 133 L HN 0.273 nan 8.230 nan 0.000 0.433 134 I N -1.142 119.419 120.570 -0.016 0.000 2.193 134 I HA -0.260 3.910 4.170 0.000 0.000 0.240 134 I C 2.342 178.454 176.117 -0.008 0.000 1.084 134 I CA 0.927 62.218 61.300 -0.015 0.000 1.365 134 I CB -0.292 37.698 38.000 -0.017 0.000 1.064 134 I HN 0.157 nan 8.210 nan 0.000 0.410 135 R N 0.802 121.299 120.500 -0.005 0.000 2.303 135 R HA -0.114 4.226 4.340 0.000 0.000 0.225 135 R C 2.102 178.402 176.300 -0.001 0.000 1.114 135 R CA 1.411 57.510 56.100 -0.001 0.000 1.007 135 R CB -0.423 29.877 30.300 -0.000 0.000 0.861 135 R HN 0.462 nan 8.270 nan 0.000 0.471 136 S N -0.258 115.441 115.700 -0.002 0.000 2.607 136 S HA 0.026 4.496 4.470 0.000 0.000 0.224 136 S C 1.423 176.022 174.600 -0.002 0.000 0.969 136 S CA 0.305 58.504 58.200 -0.002 0.000 0.927 136 S CB 0.100 63.298 63.200 -0.002 0.000 0.772 136 S HN 0.460 nan 8.310 nan 0.000 0.533 137 G N 0.739 109.538 108.800 -0.002 0.000 2.361 137 G HA2 -0.209 3.751 3.960 0.000 0.000 0.294 137 G HA3 -0.209 3.751 3.960 0.000 0.000 0.294 137 G C 0.689 175.588 174.900 -0.002 0.000 1.004 137 G CA 0.372 45.471 45.100 -0.001 0.000 0.870 137 G HN 1.196 nan 8.290 nan 0.000 0.510 138 A N -1.297 121.521 122.820 -0.003 0.000 2.192 138 A HA 0.629 4.949 4.320 0.000 0.000 0.208 138 A C 1.066 178.647 177.584 -0.004 0.000 1.220 138 A CA 0.208 52.243 52.037 -0.003 0.000 0.900 138 A CB 0.399 19.397 19.000 -0.003 0.000 0.937 138 A HN 0.405 nan 8.150 nan 0.000 0.487 139 L N 0.938 122.158 121.223 -0.007 0.000 2.350 139 L HA 0.271 4.611 4.340 0.000 0.000 0.275 139 L C 0.058 176.923 176.870 -0.009 0.000 1.099 139 L CA 0.270 55.105 54.840 -0.009 0.000 0.808 139 L CB 1.220 43.271 42.059 -0.014 0.000 1.149 139 L HN 0.277 nan 8.230 nan 0.000 0.442 140 D N 1.857 122.252 120.400 -0.009 0.000 2.468 140 D HA 0.215 4.856 4.640 0.000 0.000 0.243 140 D C 0.295 176.588 176.300 -0.012 0.000 0.994 140 D CA 0.764 54.759 54.000 -0.008 0.000 0.932 140 D CB 0.790 41.587 40.800 -0.005 0.000 1.078 140 D HN 0.351 nan 8.370 nan 0.000 0.473 141 I N 0.919 121.480 120.570 -0.015 0.000 2.466 141 I HA 0.388 4.558 4.170 0.000 0.000 0.289 141 I C -1.657 174.436 176.117 -0.040 0.000 1.026 141 I CA -0.873 60.412 61.300 -0.025 0.000 1.078 141 I CB 1.838 39.829 38.000 -0.014 0.000 1.249 141 I HN -0.269 nan 8.210 nan 0.000 0.429 142 V N 8.303 128.171 119.914 -0.076 0.000 2.495 142 V HA 0.597 4.717 4.120 0.000 0.000 0.298 142 V C -1.441 174.527 176.094 -0.211 0.000 1.031 142 V CA -0.362 61.866 62.300 -0.120 0.000 0.871 142 V CB 1.991 33.737 31.823 -0.128 0.000 0.988 142 V HN 0.523 nan 8.190 nan 0.000 0.432 143 V N 8.273 128.026 119.914 -0.268 0.000 2.444 143 V HA 0.614 4.734 4.120 0.000 0.000 0.294 143 V C -0.694 175.026 176.094 -0.623 0.000 1.022 143 V CA -0.460 61.582 62.300 -0.430 0.000 0.850 143 V CB 1.625 33.209 31.823 -0.398 0.000 0.992 143 V HN 0.821 nan 8.190 nan 0.000 0.426 144 I N 6.713 126.925 120.570 -0.597 0.000 2.291 144 I HA 0.372 4.542 4.170 0.000 0.000 0.290 144 I C 0.238 176.143 176.117 -0.353 0.000 1.050 144 I CA 0.099 61.107 61.300 -0.487 0.000 1.245 144 I CB 0.944 38.613 38.000 -0.553 0.000 1.405 144 I HN 0.576 nan 8.210 nan 0.000 0.478 145 D N 5.404 125.572 120.400 -0.386 0.000 2.343 145 D HA 0.116 4.756 4.640 0.000 0.000 0.255 145 D C 0.046 176.341 176.300 -0.009 0.000 1.187 145 D CA 0.576 54.473 54.000 -0.171 0.000 0.875 145 D CB 0.756 41.547 40.800 -0.015 0.000 1.136 145 D HN 0.526 nan 8.370 nan 0.000 0.469 146 S N 2.737 118.461 115.700 0.040 0.000 3.098 146 S HA -0.151 4.319 4.470 0.000 0.000 0.805 146 S C 1.099 175.751 174.600 0.086 0.000 0.883 146 S CA 0.095 58.336 58.200 0.068 0.000 1.384 146 S CB -0.649 62.582 63.200 0.052 0.000 1.040 146 S HN 0.349 nan 8.310 nan 0.000 0.525 147 V N 5.845 125.825 119.914 0.109 0.000 2.307 147 V HA -0.151 3.969 4.120 0.000 0.000 0.245 147 V C 2.678 178.801 176.094 0.049 0.000 1.045 147 V CA 2.494 64.853 62.300 0.098 0.000 1.024 147 V CB -1.082 30.773 31.823 0.053 0.000 0.651 147 V HN 1.244 nan 8.190 nan 0.000 0.449 148 A N -0.490 122.352 122.820 0.036 0.000 2.272 148 A HA 0.133 4.453 4.320 0.000 0.000 0.213 148 A C 1.901 179.493 177.584 0.013 0.000 1.183 148 A CA 1.452 53.501 52.037 0.019 0.000 0.719 148 A CB -0.476 18.535 19.000 0.019 0.000 0.771 148 A HN 0.604 nan 8.150 nan 0.000 0.484 149 A N -1.348 121.483 122.820 0.018 0.000 2.431 149 A HA 0.493 4.813 4.320 0.000 0.000 0.239 149 A C 0.475 178.066 177.584 0.013 0.000 1.230 149 A CA -0.186 51.853 52.037 0.003 0.000 0.928 149 A CB 0.028 19.020 19.000 -0.013 0.000 1.006 149 A HN 0.263 nan 8.150 nan 0.000 0.520 150 L N 1.668 122.906 121.223 0.026 0.000 2.955 150 L HA 0.127 4.467 4.340 0.000 0.000 0.238 150 L C 0.665 177.547 176.870 0.020 0.000 1.359 150 L CA -0.081 54.778 54.840 0.032 0.000 1.214 150 L CB -0.664 41.425 42.059 0.049 0.000 1.600 150 L HN 0.299 nan 8.230 nan 0.000 0.442 151 V N -0.785 119.138 119.914 0.014 0.000 2.644 151 V HA 0.166 4.286 4.120 0.000 0.000 0.305 151 V C -2.038 174.065 176.094 0.015 0.000 1.053 151 V CA -1.524 60.782 62.300 0.010 0.000 1.186 151 V CB -0.456 31.373 31.823 0.009 0.000 0.895 151 V HN 0.285 nan 8.190 nan 0.000 0.490 152 P HA 0.157 nan 4.420 nan 0.000 0.266 152 P C 0.688 178.002 177.300 0.024 0.000 1.195 152 P CA -0.173 62.938 63.100 0.017 0.000 0.768 152 P CB 0.459 32.166 31.700 0.012 0.000 0.838 153 R N 3.193 123.709 120.500 0.027 0.000 2.117 153 R HA -0.239 4.101 4.340 0.000 0.000 0.243 153 R C 1.821 178.140 176.300 0.032 0.000 1.143 153 R CA 2.043 58.160 56.100 0.028 0.000 0.968 153 R CB -0.784 29.531 30.300 0.026 0.000 0.863 153 R HN 0.573 nan 8.270 nan 0.000 0.444 154 A N 1.130 123.975 122.820 0.042 0.000 1.829 154 A HA -0.286 4.034 4.320 0.000 0.000 0.216 154 A C 2.011 179.624 177.584 0.049 0.000 1.207 154 A CA 1.813 53.884 52.037 0.057 0.000 0.622 154 A CB -1.025 18.035 19.000 0.099 0.000 0.846 154 A HN 0.622 nan 8.150 nan 0.000 0.447 155 E N -0.887 119.338 120.200 0.042 0.000 2.147 155 E HA -0.237 4.113 4.350 0.000 0.000 0.199 155 E C 1.366 177.981 176.600 0.025 0.000 1.005 155 E CA 1.337 57.754 56.400 0.028 0.000 0.810 155 E CB -0.226 29.480 29.700 0.011 0.000 0.736 155 E HN 0.338 nan 8.360 nan 0.000 0.460 156 L N 0.430 121.668 121.223 0.025 0.000 2.700 156 L HA -0.004 4.336 4.340 0.000 0.000 0.240 156 L C 0.727 177.611 176.870 0.023 0.000 1.162 156 L CA 1.283 56.137 54.840 0.023 0.000 0.874 156 L CB -0.205 41.869 42.059 0.024 0.000 1.001 156 L HN 0.205 nan 8.230 nan 0.000 0.447 157 E N -2.750 117.465 120.200 0.025 0.000 3.875 157 E HA 0.295 4.645 4.350 0.000 0.000 0.239 157 E C 0.627 177.242 176.600 0.025 0.000 1.293 157 E CA 0.293 56.707 56.400 0.023 0.000 1.646 157 E CB -0.111 29.602 29.700 0.022 0.000 1.954 157 E HN 0.192 nan 8.360 nan 0.000 0.686 165 V N 0.655 120.145 119.914 -0.707 0.000 3.108 165 V HA 0.496 4.616 4.120 0.000 0.000 0.287 165 V C -0.007 175.832 176.094 -0.425 0.000 1.436 165 V CA -0.060 62.000 62.300 -0.401 0.000 1.001 165 V CB 1.708 33.436 31.823 -0.159 0.000 1.141 165 V HN 1.583 nan 8.190 nan 0.000 0.443 166 G N 4.605 113.278 108.800 -0.211 0.000 2.424 166 G HA2 -0.233 3.727 3.960 0.000 0.000 0.294 166 G HA3 -0.233 3.727 3.960 0.000 0.000 0.294 166 G C 0.116 174.927 174.900 -0.147 0.000 0.939 166 G CA 1.177 46.192 45.100 -0.141 0.000 1.143 166 G HN 1.102 nan 8.290 nan 0.000 0.507 167 L N -0.886 120.239 121.223 -0.162 0.000 2.168 167 L HA 0.127 4.467 4.340 0.000 0.000 0.203 167 L C 2.879 179.720 176.870 -0.049 0.000 1.078 167 L CA 1.783 56.561 54.840 -0.102 0.000 0.780 167 L CB -0.821 41.181 42.059 -0.096 0.000 0.939 167 L HN 0.388 nan 8.230 nan 0.000 0.451 168 Q N 0.620 120.390 119.800 -0.049 0.000 2.030 168 Q HA -0.034 4.306 4.340 0.000 0.000 0.204 168 Q C 0.977 176.954 176.000 -0.037 0.000 0.986 168 Q CA 1.349 57.132 55.803 -0.034 0.000 0.843 168 Q CB -0.293 28.426 28.738 -0.032 0.000 0.904 168 Q HN 0.496 nan 8.270 nan 0.000 0.420 169 A N 1.317 124.111 122.820 -0.043 0.000 2.539 169 A HA 0.254 4.574 4.320 0.000 0.000 0.306 169 A C 0.753 178.316 177.584 -0.034 0.000 1.392 169 A CA 0.079 52.093 52.037 -0.040 0.000 1.060 169 A CB 0.024 19.000 19.000 -0.040 0.000 1.134 169 A HN 0.418 nan 8.150 nan 0.000 0.542 170 R N 1.288 121.772 120.500 -0.027 0.000 1.520 170 R HA -0.154 4.186 4.340 0.000 0.000 0.042 170 R C 0.922 177.213 176.300 -0.016 0.000 0.819 170 R CA 1.056 57.147 56.100 -0.015 0.000 3.528 170 R CB -1.259 29.036 30.300 -0.009 0.000 0.708 170 R HN 1.012 nan 8.270 nan 0.000 0.583 171 L N 2.503 123.716 121.223 -0.017 0.000 2.013 171 L HA 0.010 4.350 4.340 0.000 0.000 0.212 171 L C 2.353 179.203 176.870 -0.034 0.000 1.073 171 L CA 2.597 57.428 54.840 -0.015 0.000 0.753 171 L CB -0.665 41.389 42.059 -0.009 0.000 0.890 171 L HN 0.421 nan 8.230 nan 0.000 0.432 172 M N -0.684 118.886 119.600 -0.051 0.000 2.086 172 M HA -0.160 4.320 4.480 0.000 0.000 0.261 172 M C 2.389 178.620 176.300 -0.115 0.000 1.067 172 M CA 1.859 57.102 55.300 -0.095 0.000 1.116 172 M CB -1.189 31.342 32.600 -0.114 0.000 1.348 172 M HN 0.395 nan 8.290 nan 0.000 0.407 173 S N 0.563 116.230 115.700 -0.055 0.000 2.359 173 S HA -0.226 4.244 4.470 0.000 0.000 0.222 173 S C 1.843 176.409 174.600 -0.057 0.000 1.038 173 S CA 1.416 59.613 58.200 -0.005 0.000 1.051 173 S CB -0.503 62.719 63.200 0.038 0.000 0.944 173 S HN 0.499 nan 8.310 nan 0.000 0.433 174 Q N 0.802 120.581 119.800 -0.035 0.000 2.030 174 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 174 Q C 2.626 178.583 176.000 -0.072 0.000 0.986 174 Q CA 1.517 57.300 55.803 -0.032 0.000 0.843 174 Q CB -0.527 28.203 28.738 -0.014 0.000 0.904 174 Q HN 0.593 nan 8.270 nan 0.000 0.420 175 A N 1.341 124.115 122.820 -0.077 0.000 1.859 175 A HA -0.213 4.107 4.320 0.000 0.000 0.217 175 A C 2.085 179.582 177.584 -0.146 0.000 1.198 175 A CA 1.440 53.432 52.037 -0.075 0.000 0.629 175 A CB -0.749 18.227 19.000 -0.040 0.000 0.830 175 A HN 0.265 nan 8.150 nan 0.000 0.446 176 L N -0.350 120.697 121.223 -0.294 0.000 2.079 176 L HA -0.145 4.195 4.340 0.000 0.000 0.210 176 L C 2.557 179.047 176.870 -0.633 0.000 1.081 176 L CA 2.072 56.580 54.840 -0.552 0.000 0.752 176 L CB -1.307 40.151 42.059 -1.002 0.000 0.896 176 L HN 0.564 nan 8.230 nan 0.000 0.433 177 R N 0.294 120.513 120.500 -0.469 0.000 2.070 177 R HA -0.224 4.116 4.340 0.000 0.000 0.232 177 R C 2.357 178.627 176.300 -0.050 0.000 1.138 177 R CA 1.983 58.008 56.100 -0.124 0.000 0.936 177 R CB -0.121 30.208 30.300 0.048 0.000 0.839 177 R HN 0.233 nan 8.270 nan 0.000 0.429 178 K N 0.328 120.695 120.400 -0.054 0.000 2.009 178 K HA -0.190 4.131 4.320 0.000 0.000 0.210 178 K C 2.235 178.822 176.600 -0.022 0.000 1.049 178 K CA 1.977 58.251 56.287 -0.022 0.000 0.929 178 K CB -0.212 32.276 32.500 -0.020 0.000 0.714 178 K HN 0.229 nan 8.250 nan 0.000 0.440 179 M N 0.403 119.978 119.600 -0.042 0.000 2.229 179 M HA -0.170 4.310 4.480 0.000 0.000 0.264 179 M C 1.957 178.254 176.300 -0.006 0.000 1.063 179 M CA 1.760 57.049 55.300 -0.018 0.000 1.114 179 M CB -0.211 32.385 32.600 -0.005 0.000 1.387 179 M HN 0.217 nan 8.290 nan 0.000 0.420 180 T N 0.218 114.757 114.554 -0.025 0.000 2.699 180 T HA -0.128 4.222 4.350 0.000 0.000 0.268 180 T C 1.552 176.282 174.700 0.050 0.000 1.036 180 T CA 1.927 64.046 62.100 0.032 0.000 1.147 180 T CB -0.647 68.275 68.868 0.091 0.000 0.862 180 T HN 0.706 nan 8.240 nan 0.000 0.446 181 G N 0.554 109.378 108.800 0.041 0.000 2.433 181 G HA2 -0.069 3.891 3.960 0.000 0.000 0.216 181 G HA3 -0.069 3.891 3.960 0.000 0.000 0.216 181 G C 1.899 176.815 174.900 0.027 0.000 1.186 181 G CA 1.108 46.230 45.100 0.037 0.000 0.779 181 G HN 0.631 nan 8.290 nan 0.000 0.543 182 A N 0.750 123.581 122.820 0.018 0.000 1.903 182 A HA -0.076 4.244 4.320 0.000 0.000 0.219 182 A C 2.488 180.081 177.584 0.014 0.000 1.191 182 A CA 1.720 53.765 52.037 0.013 0.000 0.638 182 A CB -0.621 18.384 19.000 0.007 0.000 0.823 182 A HN 0.378 nan 8.150 nan 0.000 0.451 183 L N -0.669 120.565 121.223 0.018 0.000 1.978 183 L HA -0.306 4.034 4.340 0.000 0.000 0.218 183 L C 3.020 179.903 176.870 0.022 0.000 1.075 183 L CA 2.002 56.853 54.840 0.020 0.000 0.767 183 L CB -1.231 40.847 42.059 0.031 0.000 0.890 183 L HN 0.674 nan 8.230 nan 0.000 0.434 184 N N -0.027 118.690 118.700 0.030 0.000 2.443 184 N HA -0.199 4.541 4.740 0.000 0.000 0.184 184 N C 1.490 177.012 175.510 0.020 0.000 1.037 184 N CA 1.722 54.789 53.050 0.028 0.000 0.896 184 N CB -1.014 37.495 38.487 0.036 0.000 0.959 184 N HN 0.582 nan 8.380 nan 0.000 0.442 185 N N -0.784 117.926 118.700 0.017 0.000 2.422 185 N HA -0.030 4.710 4.740 0.000 0.000 0.181 185 N C 1.100 176.616 175.510 0.009 0.000 1.080 185 N CA 0.982 54.039 53.050 0.013 0.000 0.893 185 N CB 0.261 38.755 38.487 0.012 0.000 0.973 185 N HN 0.640 nan 8.380 nan 0.000 0.456 186 S N -1.639 114.066 115.700 0.008 0.000 2.604 186 S HA 0.293 4.763 4.470 0.000 0.000 0.235 186 S C 1.335 175.938 174.600 0.005 0.000 1.043 186 S CA 0.230 58.433 58.200 0.005 0.000 0.997 186 S CB 0.958 64.159 63.200 0.003 0.000 0.956 186 S HN 0.247 nan 8.310 nan 0.000 0.535 187 G N 1.330 110.135 108.800 0.007 0.000 2.148 187 G HA2 -0.238 3.722 3.960 0.000 0.000 0.254 187 G HA3 -0.238 3.722 3.960 0.000 0.000 0.254 187 G C 0.090 174.992 174.900 0.004 0.000 0.981 187 G CA 0.337 45.441 45.100 0.007 0.000 0.670 187 G HN 0.607 nan 8.290 nan 0.000 0.528 188 T N 1.322 115.877 114.554 0.002 0.000 2.761 188 T HA 0.492 4.842 4.350 0.000 0.000 0.296 188 T C 0.556 175.254 174.700 -0.003 0.000 0.934 188 T CA 0.932 63.030 62.100 -0.004 0.000 1.091 188 T CB 1.453 70.315 68.868 -0.010 0.000 0.896 188 T HN 0.576 nan 8.240 nan 0.000 0.515 189 T N 2.029 116.579 114.554 -0.007 0.000 2.795 189 T HA 0.647 4.997 4.350 0.000 0.000 0.282 189 T C -0.351 174.334 174.700 -0.025 0.000 0.980 189 T CA -0.814 61.285 62.100 -0.002 0.000 1.012 189 T CB 0.524 69.394 68.868 0.003 0.000 0.936 189 T HN 0.649 nan 8.240 nan 0.000 0.457 190 A N 5.701 128.506 122.820 -0.024 0.000 2.318 190 A HA 0.744 5.064 4.320 0.000 0.000 0.324 190 A C -0.283 177.254 177.584 -0.078 0.000 1.170 190 A CA -0.835 51.145 52.037 -0.096 0.000 0.810 190 A CB 0.510 19.427 19.000 -0.139 0.000 1.198 190 A HN 0.913 nan 8.150 nan 0.000 0.484 191 I N 2.005 122.483 120.570 -0.153 0.000 2.336 191 I HA 0.318 4.488 4.170 0.000 0.000 0.292 191 I C -1.169 174.832 176.117 -0.193 0.000 0.991 191 I CA -0.195 61.055 61.300 -0.083 0.000 1.227 191 I CB 1.254 39.218 38.000 -0.060 0.000 1.366 191 I HN 0.571 nan 8.210 nan 0.000 0.466 192 F N 6.830 126.768 119.950 -0.021 0.000 2.375 192 F HA 0.416 4.943 4.527 0.000 0.000 0.361 192 F C 0.061 175.861 175.800 0.001 0.000 1.117 192 F CA -0.549 57.435 58.000 -0.025 0.000 1.037 192 F CB 1.112 40.109 39.000 -0.005 0.000 1.192 192 F HN 0.205 nan 8.300 nan 0.000 0.452 193 I N 3.844 124.493 120.570 0.130 0.000 2.441 193 I HA 0.137 4.307 4.170 0.000 0.000 0.287 193 I C -0.107 176.100 176.117 0.150 0.000 1.049 193 I CA 0.015 61.386 61.300 0.117 0.000 1.381 193 I CB 0.552 38.589 38.000 0.062 0.000 1.409 193 I HN 0.436 nan 8.210 nan 0.000 0.523 194 N N 5.278 124.074 118.700 0.160 0.000 2.448 194 N HA 0.290 5.030 4.740 0.000 0.000 0.279 194 N C -0.860 174.737 175.510 0.145 0.000 1.025 194 N CA -0.618 52.519 53.050 0.145 0.000 0.898 194 N CB 1.171 39.746 38.487 0.147 0.000 1.303 194 N HN 0.343 nan 8.380 nan 0.000 0.495 195 Q N 1.978 121.841 119.800 0.104 0.000 2.316 195 Q HA 0.270 4.610 4.340 0.000 0.000 0.215 195 Q C 0.086 176.142 176.000 0.094 0.000 1.020 195 Q CA -0.390 55.469 55.803 0.093 0.000 0.970 195 Q CB 1.303 30.081 28.738 0.066 0.000 1.187 195 Q HN 0.566 nan 8.270 nan 0.000 0.546 196 L N 0.221 121.495 121.223 0.085 0.000 2.766 196 L HA 0.115 4.455 4.340 0.000 0.000 0.241 196 L C 1.384 178.284 176.870 0.051 0.000 1.080 196 L CA 1.609 56.496 54.840 0.079 0.000 0.909 196 L CB -0.158 41.965 42.059 0.106 0.000 1.277 196 L HN 0.843 nan 8.230 nan 0.000 0.510 197 R N -0.407 120.120 120.500 0.045 0.000 4.000 197 R HA -0.190 4.150 4.340 0.000 0.000 0.348 197 R C 0.212 176.529 176.300 0.028 0.000 1.204 197 R CA 1.990 58.109 56.100 0.032 0.000 0.987 197 R CB -3.270 27.045 30.300 0.025 0.000 1.446 197 R HN 0.595 nan 8.270 nan 0.000 0.555 198 D N -3.023 117.398 120.400 0.034 0.000 2.490 198 D HA 1.012 5.652 4.640 0.000 0.000 0.232 198 D C 0.551 176.868 176.300 0.030 0.000 1.053 198 D CA 0.474 54.492 54.000 0.030 0.000 0.914 198 D CB 1.173 41.992 40.800 0.032 0.000 1.431 198 D HN 1.864 nan 8.370 nan 0.000 0.483 199 K N -1.813 118.601 120.400 0.023 0.000 2.981 199 K HA 0.554 4.874 4.320 0.000 0.000 0.142 199 K C -0.128 176.481 176.600 0.014 0.000 1.562 199 K CA 0.689 56.988 56.287 0.019 0.000 0.652 199 K CB -1.502 31.009 32.500 0.018 0.000 1.196 199 K HN 2.252 nan 8.250 nan 0.000 0.357 200 I N -0.746 119.832 120.570 0.014 0.000 3.376 200 I HA 0.758 4.928 4.170 0.000 0.000 0.326 200 I C 0.533 176.656 176.117 0.010 0.000 1.538 200 I CA 0.136 61.442 61.300 0.011 0.000 0.989 200 I CB 0.752 38.758 38.000 0.010 0.000 1.413 200 I HN 1.008 nan 8.210 nan 0.000 0.547 201 G N 0.138 108.944 108.800 0.011 0.000 2.544 201 G HA2 0.875 4.836 3.960 0.000 0.000 0.313 201 G HA3 0.875 4.836 3.960 0.000 0.000 0.313 201 G C 0.095 174.999 174.900 0.008 0.000 1.316 201 G CA 0.523 45.629 45.100 0.010 0.000 0.944 201 G HN 2.254 nan 8.290 nan 0.000 0.489 202 V N 0.619 120.536 119.914 0.005 0.000 0.691 202 V HA 0.229 4.349 4.120 0.000 0.000 0.092 202 V C 1.343 177.439 176.094 0.003 0.000 0.769 202 V CA 2.846 65.148 62.300 0.004 0.000 3.097 202 V CB -0.907 nan 31.823 nan 0.000 0.181 202 V HN 2.406 nan 8.190 nan 0.000 0.064 203 M N -0.350 119.251 119.600 0.002 0.000 3.106 203 M HA 1.089 5.569 4.480 0.000 0.000 0.213 203 M C 0.373 176.673 176.300 -0.000 0.000 1.117 203 M CA 1.194 56.494 55.300 0.001 0.000 0.900 203 M CB -0.418 nan 32.600 nan 0.000 1.339 203 M HN 2.889 nan 8.290 nan 0.000 0.542 204 F N -1.802 118.149 119.950 0.002 0.000 3.601 204 F HA 0.646 5.174 4.527 0.000 0.000 0.283 204 F C 0.476 176.278 175.800 0.004 0.000 0.705 204 F CA -0.550 57.450 58.000 0.000 0.000 0.812 204 F CB -0.522 nan 39.000 nan 0.000 3.028 204 F HN 1.148 nan 8.300 nan 0.000 0.285 205 G N -0.190 108.612 108.800 0.004 0.000 2.597 205 G HA2 1.004 4.964 3.960 0.000 0.000 0.317 205 G HA3 1.004 4.964 3.960 0.000 0.000 0.317 205 G C -0.273 174.639 174.900 0.020 0.000 1.230 205 G CA 0.237 45.343 45.100 0.011 0.000 0.996 205 G HN 2.726 nan 8.290 nan 0.000 0.490 206 S N -0.195 115.527 115.700 0.036 0.000 2.595 206 S HA 0.826 5.296 4.470 0.000 0.000 0.270 206 S C -2.985 171.668 174.600 0.088 0.000 1.145 206 S CA -1.026 57.203 58.200 0.050 0.000 0.825 206 S CB 1.267 64.488 63.200 0.036 0.000 1.107 206 S HN 0.703 nan 8.310 nan 0.000 0.461 207 P HA 0.903 nan 4.420 nan 0.000 0.283 207 P C -0.328 177.011 177.300 0.065 0.000 1.271 207 P CA 0.133 63.325 63.100 0.154 0.000 0.841 207 P CB 1.413 33.214 31.700 0.167 0.000 1.122 208 E N -1.137 119.069 120.200 0.010 0.000 2.238 208 E HA 0.589 4.939 4.350 0.000 0.000 0.252 208 E C -0.263 176.264 176.600 -0.123 0.000 1.317 208 E CA 0.124 56.502 56.400 -0.037 0.000 0.921 208 E CB 0.425 30.124 29.700 -0.001 0.000 1.626 208 E HN 0.640 nan 8.360 nan 0.000 0.488 209 T N -3.930 110.574 114.554 -0.084 0.000 3.404 209 T HA 0.262 4.612 4.350 0.000 0.000 0.110 209 T C 0.689 175.359 174.700 -0.051 0.000 0.732 209 T CA 0.689 62.729 62.100 -0.100 0.000 0.698 209 T CB -0.654 68.158 68.868 -0.093 0.000 1.109 209 T HN 1.359 nan 8.240 nan 0.000 0.242 210 T N 2.989 117.524 114.554 -0.032 0.000 2.465 210 T HA -0.071 4.279 4.350 0.000 0.000 0.477 210 T C 0.558 175.244 174.700 -0.022 0.000 0.908 210 T CA 1.381 63.468 62.100 -0.022 0.000 3.930 210 T CB -1.340 67.519 68.868 -0.015 0.000 0.568 210 T HN 0.797 nan 8.240 nan 0.000 0.200 211 T N -0.732 113.806 114.554 -0.026 0.000 3.105 211 T HA 0.458 4.808 4.350 0.000 0.000 0.257 211 T C 1.701 176.384 174.700 -0.028 0.000 0.949 211 T CA 0.102 62.190 62.100 -0.021 0.000 0.959 211 T CB 0.932 69.791 68.868 -0.014 0.000 1.205 211 T HN 0.640 nan 8.240 nan 0.000 0.496 212 G N 0.269 109.047 108.800 -0.037 0.000 4.554 212 G HA2 0.318 4.278 3.960 0.000 0.000 0.210 212 G HA3 0.318 4.278 3.960 0.000 0.000 0.210 212 G C 0.997 175.863 174.900 -0.058 0.000 0.674 212 G CA 0.529 45.601 45.100 -0.048 0.000 0.801 212 G HN 0.531 nan 8.290 nan 0.000 0.555 213 G N 1.687 110.455 108.800 -0.053 0.000 2.982 213 G HA2 -0.178 3.782 3.960 0.000 0.000 0.193 213 G HA3 -0.178 3.782 3.960 0.000 0.000 0.193 213 G C 1.454 176.349 174.900 -0.007 0.000 1.431 213 G CA 1.999 47.066 45.100 -0.055 0.000 0.787 213 G HN 0.556 nan 8.290 nan 0.000 0.720 214 K N -0.338 120.081 120.400 0.031 0.000 2.555 214 K HA -0.440 3.880 4.320 0.000 0.000 0.205 214 K C 2.579 179.282 176.600 0.172 0.000 0.745 214 K CA 2.461 58.814 56.287 0.111 0.000 1.091 214 K CB -1.445 31.070 32.500 0.024 0.000 1.174 214 K HN 0.514 nan 8.250 nan 0.000 0.617 215 A N 1.093 123.958 122.820 0.076 0.000 1.863 215 A HA -0.256 4.064 4.320 0.000 0.000 0.218 215 A C 2.164 179.912 177.584 0.272 0.000 1.233 215 A CA 2.353 54.486 52.037 0.160 0.000 0.655 215 A CB -0.866 18.198 19.000 0.106 0.000 0.839 215 A HN 0.378 nan 8.150 nan 0.000 0.454 216 L N 0.096 121.372 121.223 0.089 0.000 1.963 216 L HA -0.274 4.066 4.340 0.000 0.000 0.220 216 L C 2.430 179.360 176.870 0.101 0.000 1.076 216 L CA 2.961 57.809 54.840 0.014 0.000 0.772 216 L CB -0.830 41.128 42.059 -0.170 0.000 0.892 216 L HN 0.592 nan 8.230 nan 0.000 0.435 217 K N -1.669 118.773 120.400 0.070 0.000 2.117 217 K HA -0.300 4.020 4.320 0.000 0.000 0.215 217 K C 2.002 178.565 176.600 -0.061 0.000 1.053 217 K CA 2.590 58.867 56.287 -0.016 0.000 0.935 217 K CB -0.369 32.121 32.500 -0.017 0.000 0.719 217 K HN 0.338 nan 8.250 nan 0.000 0.460 218 F N -0.990 118.934 119.950 -0.044 0.000 2.188 218 F HA 0.000 4.528 4.527 0.000 0.000 0.289 218 F C 2.222 177.978 175.800 -0.073 0.000 1.082 218 F CA 0.755 58.701 58.000 -0.090 0.000 1.282 218 F CB -1.005 37.890 39.000 -0.175 0.000 1.060 218 F HN -0.032 nan 8.300 nan 0.000 0.493 219 Y N 0.786 121.186 120.300 0.167 0.000 2.193 219 Y HA -0.051 4.500 4.550 0.000 0.000 0.285 219 Y C 1.776 177.708 175.900 0.053 0.000 1.166 219 Y CA 0.261 58.410 58.100 0.081 0.000 1.181 219 Y CB -1.163 37.319 38.460 0.036 0.000 0.976 219 Y HN -0.057 nan 8.280 nan 0.000 0.520 220 A N -0.144 122.791 122.820 0.193 0.000 2.546 220 A HA 0.117 4.437 4.320 0.000 0.000 0.243 220 A C 1.283 178.909 177.584 0.070 0.000 1.063 220 A CA 0.593 52.701 52.037 0.118 0.000 0.757 220 A CB 0.021 19.069 19.000 0.080 0.000 0.991 220 A HN 0.353 nan 8.150 nan 0.000 0.503 221 S N 0.678 116.419 115.700 0.069 0.000 2.524 221 S HA 0.234 4.704 4.470 0.000 0.000 0.216 221 S C 0.223 174.830 174.600 0.012 0.000 0.987 221 S CA 0.390 58.611 58.200 0.035 0.000 0.909 221 S CB 0.046 63.273 63.200 0.044 0.000 0.781 221 S HN 0.590 nan 8.310 nan 0.000 0.521 222 V N 1.574 121.505 119.914 0.029 0.000 2.777 222 V HA 0.460 4.580 4.120 0.000 0.000 0.306 222 V C -0.946 175.181 176.094 0.054 0.000 1.112 222 V CA -0.824 61.489 62.300 0.021 0.000 0.917 222 V CB 2.207 34.045 31.823 0.025 0.000 1.018 222 V HN 0.093 nan 8.190 nan 0.000 0.426 223 R N 4.140 124.676 120.500 0.059 0.000 2.483 223 R HA 0.701 5.041 4.340 0.000 0.000 0.303 223 R C -1.030 175.365 176.300 0.159 0.000 0.987 223 R CA -0.511 55.675 56.100 0.144 0.000 0.881 223 R CB 2.139 32.525 30.300 0.144 0.000 1.177 223 R HN 0.649 nan 8.270 nan 0.000 0.451 224 M N 1.684 121.365 119.600 0.135 0.000 2.238 224 M HA 0.227 4.707 4.480 0.000 0.000 0.350 224 M C -0.578 175.550 176.300 -0.287 0.000 1.138 224 M CA -0.461 54.839 55.300 -0.000 0.000 1.040 224 M CB 1.580 34.188 32.600 0.013 0.000 1.639 224 M HN 0.319 nan 8.290 nan 0.000 0.451 225 D N 3.374 123.538 120.400 -0.394 0.000 2.412 225 D HA 0.362 5.002 4.640 0.000 0.000 0.224 225 D C -1.464 174.614 176.300 -0.370 0.000 1.093 225 D CA -0.157 53.384 54.000 -0.765 0.000 0.850 225 D CB 1.200 41.742 40.800 -0.431 0.000 1.046 225 D HN 0.252 nan 8.370 nan 0.000 0.507 226 V N 5.166 124.880 119.914 -0.334 0.000 2.435 226 V HA 0.568 4.688 4.120 0.000 0.000 0.290 226 V C 0.324 176.334 176.094 -0.140 0.000 1.030 226 V CA -0.528 61.673 62.300 -0.165 0.000 0.881 226 V CB 1.730 33.507 31.823 -0.076 0.000 0.983 226 V HN 0.460 nan 8.190 nan 0.000 0.445 227 R N 2.849 123.275 120.500 -0.124 0.000 2.707 227 R HA 0.506 4.847 4.340 0.000 0.000 0.272 227 R C -0.887 175.350 176.300 -0.104 0.000 1.011 227 R CA -0.998 55.046 56.100 -0.093 0.000 0.893 227 R CB 2.573 32.825 30.300 -0.079 0.000 1.233 227 R HN 0.537 nan 8.270 nan 0.000 0.464 228 R N 1.733 122.188 120.500 -0.075 0.000 2.216 228 R HA 0.179 4.519 4.340 0.000 0.000 0.332 228 R C 0.577 176.834 176.300 -0.073 0.000 1.056 228 R CA -0.089 55.962 56.100 -0.081 0.000 0.901 228 R CB 1.085 31.355 30.300 -0.050 0.000 1.039 228 R HN 0.439 nan 8.270 nan 0.000 0.456 229 V N 2.517 122.375 119.914 -0.093 0.000 2.256 229 V HA -0.002 4.118 4.120 0.000 0.000 0.240 229 V C 0.699 176.764 176.094 -0.049 0.000 1.036 229 V CA 1.421 63.677 62.300 -0.073 0.000 1.008 229 V CB -0.145 31.625 31.823 -0.090 0.000 0.648 229 V HN 0.673 nan 8.190 nan 0.000 0.453 230 E N -0.876 119.293 120.200 -0.050 0.000 2.343 230 E HA 0.285 4.635 4.350 0.000 0.000 0.278 230 E C -1.151 175.436 176.600 -0.022 0.000 0.910 230 E CA -0.248 56.136 56.400 -0.027 0.000 0.757 230 E CB 2.253 31.941 29.700 -0.021 0.000 1.218 230 E HN 0.157 nan 8.360 nan 0.000 0.435 231 T N 3.145 117.701 114.554 0.004 0.000 3.474 231 T HA 0.071 4.421 4.350 0.000 0.000 0.270 231 T C 0.632 175.354 174.700 0.037 0.000 1.079 231 T CA -0.434 61.683 62.100 0.030 0.000 1.110 231 T CB -0.453 68.459 68.868 0.072 0.000 1.087 231 T HN 0.170 nan 8.240 nan 0.000 0.784 232 L N 3.920 125.148 121.223 0.009 0.000 2.927 232 L HA -0.094 4.246 4.340 0.000 0.000 0.292 232 L C 0.826 177.726 176.870 0.050 0.000 1.088 232 L CA 1.178 56.028 54.840 0.017 0.000 0.969 232 L CB -0.713 41.343 42.059 -0.006 0.000 1.399 232 L HN 0.544 nan 8.230 nan 0.000 0.458 233 K N 3.050 123.474 120.400 0.040 0.000 2.322 233 K HA 0.269 4.589 4.320 0.000 0.000 0.283 233 K C 0.445 177.070 176.600 0.042 0.000 1.042 233 K CA 0.511 56.824 56.287 0.044 0.000 0.958 233 K CB 0.586 33.104 32.500 0.030 0.000 0.984 233 K HN 0.668 nan 8.250 nan 0.000 0.473 234 D N 2.696 123.124 120.400 0.047 0.000 2.980 234 D HA 0.266 4.906 4.640 0.000 0.000 0.333 234 D C 0.978 177.297 176.300 0.031 0.000 1.356 234 D CA 0.070 54.096 54.000 0.042 0.000 0.847 234 D CB 0.006 40.840 40.800 0.056 0.000 1.122 234 D HN 0.704 nan 8.370 nan 0.000 0.475 235 G N -0.099 108.715 108.800 0.024 0.000 3.718 235 G HA2 -0.400 3.560 3.960 0.000 0.000 0.224 235 G HA3 -0.400 3.560 3.960 0.000 0.000 0.224 235 G C 1.736 176.645 174.900 0.016 0.000 1.328 235 G CA 1.861 46.970 45.100 0.016 0.000 0.974 235 G HN 1.228 nan 8.290 nan 0.000 0.579 236 T N -0.321 114.245 114.554 0.020 0.000 4.128 236 T HA 0.134 4.484 4.350 0.000 0.000 0.196 236 T C 1.768 176.478 174.700 0.017 0.000 0.785 236 T CA 1.994 64.104 62.100 0.016 0.000 2.485 236 T CB -0.336 68.543 68.868 0.018 0.000 1.654 236 T HN 0.565 nan 8.240 nan 0.000 0.306 237 N N -0.037 118.675 118.700 0.021 0.000 2.476 237 N HA 0.510 5.250 4.740 0.000 0.000 0.234 237 N C -0.565 174.977 175.510 0.053 0.000 1.035 237 N CA 0.151 53.212 53.050 0.018 0.000 1.194 237 N CB 0.350 38.830 38.487 -0.012 0.000 1.542 237 N HN 0.584 nan 8.380 nan 0.000 0.628 238 A N 0.619 123.493 122.820 0.089 0.000 2.509 238 A HA 0.349 4.669 4.320 0.000 0.000 0.282 238 A C 0.614 178.402 177.584 0.340 0.000 1.054 238 A CA -0.632 51.526 52.037 0.202 0.000 0.820 238 A CB 0.402 19.570 19.000 0.280 0.000 1.333 238 A HN 0.191 nan 8.150 nan 0.000 0.409 239 V N 1.021 121.069 119.914 0.223 0.000 2.343 239 V HA 0.401 4.521 4.120 0.000 0.000 0.247 239 V C 1.170 177.359 176.094 0.159 0.000 1.051 239 V CA 1.874 64.300 62.300 0.210 0.000 1.036 239 V CB -1.246 30.635 31.823 0.097 0.000 0.654 239 V HN 1.655 nan 8.190 nan 0.000 0.451 240 G N -0.644 108.113 108.800 -0.070 0.000 2.588 240 G HA2 0.507 4.468 3.960 0.000 0.000 0.281 240 G HA3 0.507 4.468 3.960 0.000 0.000 0.281 240 G C -1.896 172.802 174.900 -0.337 0.000 1.223 240 G CA -0.530 44.270 45.100 -0.500 0.000 0.871 240 G HN 0.325 nan 8.290 nan 0.000 0.492 241 N N -0.491 118.041 118.700 -0.278 0.000 2.321 241 N HA 0.529 5.269 4.740 0.000 0.000 0.290 241 N C -1.149 174.291 175.510 -0.116 0.000 1.212 241 N CA -0.753 52.204 53.050 -0.154 0.000 0.767 241 N CB 2.597 40.994 38.487 -0.150 0.000 1.494 241 N HN 0.556 nan 8.380 nan 0.000 0.479 242 R N 0.288 120.724 120.500 -0.107 0.000 2.215 242 R HA 0.361 4.701 4.340 0.000 0.000 0.337 242 R C -0.771 175.399 176.300 -0.217 0.000 1.010 242 R CA -0.140 55.877 56.100 -0.138 0.000 0.871 242 R CB 0.040 30.281 30.300 -0.098 0.000 1.134 242 R HN 0.445 nan 8.270 nan 0.000 0.477 243 T N 4.169 118.499 114.554 -0.374 0.000 2.889 243 T HA 0.294 4.644 4.350 0.000 0.000 0.291 243 T C -0.346 173.964 174.700 -0.650 0.000 0.995 243 T CA -0.420 61.372 62.100 -0.512 0.000 1.092 243 T CB 0.879 69.357 68.868 -0.651 0.000 0.954 243 T HN 0.476 nan 8.240 nan 0.000 0.506 244 R N 2.063 122.318 120.500 -0.409 0.000 2.476 244 R HA 0.612 4.952 4.340 0.000 0.000 0.305 244 R C -1.792 174.377 176.300 -0.219 0.000 0.965 244 R CA -0.512 55.411 56.100 -0.293 0.000 0.867 244 R CB 0.954 31.151 30.300 -0.171 0.000 1.176 244 R HN 0.456 nan 8.270 nan 0.000 0.447 245 V N 4.502 124.325 119.914 -0.151 0.000 2.495 245 V HA 0.433 4.553 4.120 0.000 0.000 0.298 245 V C -0.431 175.649 176.094 -0.022 0.000 1.031 245 V CA -0.796 61.470 62.300 -0.056 0.000 0.871 245 V CB 1.786 33.651 31.823 0.070 0.000 0.988 245 V HN 0.661 nan 8.190 nan 0.000 0.432 246 K N 3.625 124.004 120.400 -0.035 0.000 2.450 246 K HA 0.545 4.865 4.320 0.000 0.000 0.257 246 K C -0.860 175.752 176.600 0.020 0.000 0.953 246 K CA -0.532 55.760 56.287 0.009 0.000 0.844 246 K CB 1.984 34.497 32.500 0.021 0.000 1.103 246 K HN 0.654 nan 8.250 nan 0.000 0.429 247 V N 4.742 124.676 119.914 0.032 0.000 2.405 247 V HA 0.143 4.263 4.120 0.000 0.000 0.264 247 V C 0.618 176.714 176.094 0.005 0.000 1.048 247 V CA -0.203 62.106 62.300 0.016 0.000 0.966 247 V CB 0.821 32.642 31.823 -0.004 0.000 1.015 247 V HN 0.588 nan 8.190 nan 0.000 0.477 248 V N 2.337 122.272 119.914 0.036 0.000 3.506 248 V HA 0.433 4.553 4.120 0.000 0.000 0.263 248 V C 0.735 176.710 176.094 -0.199 0.000 1.203 248 V CA 0.737 63.059 62.300 0.036 0.000 1.133 248 V CB -0.809 31.136 31.823 0.204 0.000 0.802 248 V HN 0.924 nan 8.190 nan 0.000 0.459 249 K N 1.233 121.544 120.400 -0.149 0.000 2.501 249 K HA 0.530 4.850 4.320 0.000 0.000 0.252 249 K C -1.639 174.878 176.600 -0.139 0.000 0.934 249 K CA -0.543 55.632 56.287 -0.187 0.000 0.797 249 K CB 1.666 34.098 32.500 -0.113 0.000 1.270 249 K HN 0.204 nan 8.250 nan 0.000 0.431 250 N N 3.527 122.132 118.700 -0.159 0.000 2.932 250 N HA 0.107 4.847 4.740 0.000 0.000 0.242 250 N C -1.008 174.449 175.510 -0.088 0.000 1.351 250 N CA -0.373 52.617 53.050 -0.100 0.000 0.785 250 N CB 0.959 39.385 38.487 -0.103 0.000 1.501 250 N HN 0.511 nan 8.380 nan 0.000 0.584 251 K N 1.250 121.617 120.400 -0.055 0.000 2.546 251 K HA 0.200 4.520 4.320 0.000 0.000 0.198 251 K C 0.541 177.129 176.600 -0.020 0.000 1.028 251 K CA 0.051 56.315 56.287 -0.037 0.000 1.150 251 K CB -0.332 32.158 32.500 -0.017 0.000 0.876 251 K HN 0.506 nan 8.250 nan 0.000 0.508 252 C N -0.837 118.449 119.300 -0.024 0.000 2.937 252 C HA 0.385 4.845 4.460 0.000 0.000 0.426 252 C C 0.925 175.905 174.990 -0.016 0.000 1.321 252 C CA -0.065 58.945 59.018 -0.012 0.000 2.082 252 C CB -0.054 27.683 27.740 -0.006 0.000 2.834 252 C HN 0.407 nan 8.230 nan 0.000 0.593 253 L N -0.476 120.730 121.223 -0.027 0.000 2.409 253 L HA 0.939 5.280 4.340 0.000 0.000 0.255 253 L C 0.116 176.962 176.870 -0.040 0.000 1.027 253 L CA -0.260 54.566 54.840 -0.024 0.000 0.834 253 L CB 0.034 42.083 42.059 -0.016 0.000 1.426 253 L HN 0.250 nan 8.230 nan 0.000 0.411 254 A N 2.665 125.468 122.820 -0.027 0.000 2.573 254 A HA 0.504 4.824 4.320 0.000 0.000 0.250 254 A C -1.572 175.973 177.584 -0.065 0.000 1.049 254 A CA 0.080 52.098 52.037 -0.031 0.000 0.767 254 A CB -0.968 18.035 19.000 0.005 0.000 0.965 254 A HN 0.873 nan 8.150 nan 0.000 0.514 255 P HA 0.364 nan 4.420 nan 0.000 0.297 255 P C -0.034 177.152 177.300 -0.190 0.000 1.303 255 P CA -0.231 62.675 63.100 -0.323 0.000 0.753 255 P CB 0.095 31.377 31.700 -0.698 0.000 1.281 256 F N -5.130 114.823 119.950 0.005 0.000 2.988 256 F HA -0.194 4.333 4.527 0.000 0.000 0.287 256 F C 0.367 176.170 175.800 0.004 0.000 0.781 256 F CA 0.705 58.708 58.000 0.004 0.000 1.221 256 F CB -2.645 36.355 39.000 0.000 0.000 1.392 256 F HN 0.212 nan 8.300 nan 0.000 0.425 257 K N 1.276 121.748 120.400 0.119 0.000 2.143 257 K HA 0.600 4.920 4.320 0.000 0.000 0.272 257 K C 0.302 176.942 176.600 0.066 0.000 1.001 257 K CA -0.479 55.857 56.287 0.082 0.000 0.915 257 K CB 1.026 33.555 32.500 0.048 0.000 1.047 257 K HN 0.456 nan 8.250 nan 0.000 0.458 258 Q N 0.511 120.343 119.800 0.054 0.000 2.416 258 Q HA 0.899 5.239 4.340 0.000 0.000 0.279 258 Q C -1.165 174.857 176.000 0.038 0.000 1.101 258 Q CA -1.520 54.306 55.803 0.039 0.000 0.830 258 Q CB 2.130 30.883 28.738 0.025 0.000 1.402 258 Q HN 0.458 nan 8.270 nan 0.000 0.445 259 A N 0.685 123.526 122.820 0.036 0.000 2.572 259 A HA 0.658 4.978 4.320 0.000 0.000 0.295 259 A C -1.549 176.034 177.584 -0.002 0.000 1.072 259 A CA -0.727 51.349 52.037 0.065 0.000 0.691 259 A CB 2.017 21.106 19.000 0.148 0.000 1.291 259 A HN 0.744 nan 8.150 nan 0.000 0.404 260 E N -0.199 120.003 120.200 0.004 0.000 2.317 260 E HA 0.757 5.107 4.350 0.000 0.000 0.270 260 E C -1.552 175.031 176.600 -0.028 0.000 0.885 260 E CA -0.474 55.824 56.400 -0.170 0.000 0.760 260 E CB 2.473 32.102 29.700 -0.117 0.000 1.227 260 E HN 0.683 nan 8.360 nan 0.000 0.434 261 F N -1.542 118.385 119.950 -0.037 0.000 2.773 261 F HA 0.444 4.971 4.527 0.000 0.000 0.314 261 F C -1.496 174.276 175.800 -0.045 0.000 1.160 261 F CA -1.285 56.688 58.000 -0.045 0.000 0.920 261 F CB 0.842 39.809 39.000 -0.054 0.000 1.323 261 F HN 0.094 nan 8.300 nan 0.000 0.457 262 D N 1.836 122.366 120.400 0.218 0.000 2.163 262 D HA 0.534 5.175 4.640 0.000 0.000 0.248 262 D C -0.591 175.806 176.300 0.162 0.000 1.035 262 D CA 0.034 54.096 54.000 0.103 0.000 0.872 262 D CB 2.811 43.637 40.800 0.042 0.000 1.183 262 D HN 0.526 nan 8.370 nan 0.000 0.445 263 I N 2.611 123.227 120.570 0.075 0.000 2.420 263 I HA 0.079 4.249 4.170 0.000 0.000 0.282 263 I C -0.480 175.606 176.117 -0.051 0.000 1.019 263 I CA -0.789 60.557 61.300 0.076 0.000 1.130 263 I CB 1.272 39.336 38.000 0.106 0.000 1.262 263 I HN 0.060 nan 8.210 nan 0.000 0.454 264 L N 6.139 127.364 121.223 0.004 0.000 2.426 264 L HA 0.165 4.505 4.340 0.000 0.000 0.271 264 L C -0.080 176.795 176.870 0.009 0.000 1.169 264 L CA -0.132 54.700 54.840 -0.015 0.000 0.836 264 L CB -0.460 41.635 42.059 0.060 0.000 1.112 264 L HN 0.370 nan 8.230 nan 0.000 0.465 265 Y N 1.588 121.932 120.300 0.074 0.000 2.721 265 Y HA 0.249 4.799 4.550 0.000 0.000 0.329 265 Y C 1.575 177.524 175.900 0.082 0.000 1.211 265 Y CA 1.495 59.624 58.100 0.048 0.000 1.512 265 Y CB 0.088 38.557 38.460 0.015 0.000 1.249 265 Y HN 0.892 nan 8.280 nan 0.000 0.549 266 G N 2.385 111.335 108.800 0.250 0.000 2.257 266 G HA2 -0.343 3.617 3.960 0.000 0.000 0.267 266 G HA3 -0.343 3.617 3.960 0.000 0.000 0.267 266 G C 1.469 176.594 174.900 0.374 0.000 0.984 266 G CA 0.711 45.991 45.100 0.300 0.000 0.626 266 G HN 0.528 nan 8.290 nan 0.000 0.540 267 K N 0.124 120.697 120.400 0.289 0.000 2.214 267 K HA 0.446 4.767 4.320 0.000 0.000 0.201 267 K C 1.676 178.365 176.600 0.148 0.000 1.049 267 K CA 1.530 57.919 56.287 0.170 0.000 0.978 267 K CB -0.030 32.540 32.500 0.116 0.000 0.842 267 K HN 1.576 nan 8.250 nan 0.000 0.474 268 G N 1.354 110.295 108.800 0.235 0.000 2.418 268 G HA2 -0.195 3.765 3.960 0.000 0.000 0.206 268 G HA3 -0.195 3.765 3.960 0.000 0.000 0.206 268 G C -0.677 174.347 174.900 0.206 0.000 1.202 268 G CA -0.562 44.682 45.100 0.239 0.000 1.061 268 G HN 0.081 nan 8.290 nan 0.000 0.563 269 I N 1.813 122.528 120.570 0.241 0.000 2.452 269 I HA 0.330 4.500 4.170 0.000 0.000 0.287 269 I C 1.133 177.222 176.117 -0.047 0.000 1.079 269 I CA 0.294 61.595 61.300 0.002 0.000 1.387 269 I CB 1.393 39.162 38.000 -0.385 0.000 1.404 269 I HN 0.473 nan 8.210 nan 0.000 0.522 270 S N 7.204 122.899 115.700 -0.010 0.000 2.498 270 S HA 0.090 4.561 4.470 0.000 0.000 0.314 270 S C 1.405 175.962 174.600 -0.071 0.000 1.141 270 S CA -0.390 57.797 58.200 -0.021 0.000 1.087 270 S CB 0.027 63.232 63.200 0.007 0.000 1.178 270 S HN 0.687 nan 8.310 nan 0.000 0.533 271 R N 3.518 123.959 120.500 -0.099 0.000 2.082 271 R HA -0.159 4.181 4.340 0.000 0.000 0.234 271 R C 1.443 177.693 176.300 -0.084 0.000 1.136 271 R CA 2.284 58.313 56.100 -0.118 0.000 0.935 271 R CB -0.375 29.860 30.300 -0.108 0.000 0.842 271 R HN 0.612 nan 8.270 nan 0.000 0.430 272 E N -0.274 119.890 120.200 -0.061 0.000 2.048 272 E HA -0.184 4.166 4.350 0.000 0.000 0.202 272 E C 1.895 178.456 176.600 -0.064 0.000 1.021 272 E CA 1.731 58.099 56.400 -0.053 0.000 0.825 272 E CB -0.913 28.769 29.700 -0.029 0.000 0.756 272 E HN 0.638 nan 8.360 nan 0.000 0.454 273 G N -0.259 108.510 108.800 -0.052 0.000 2.507 273 G HA2 -0.344 3.616 3.960 0.000 0.000 0.221 273 G HA3 -0.344 3.616 3.960 0.000 0.000 0.221 273 G C 1.802 176.670 174.900 -0.054 0.000 1.119 273 G CA 1.314 46.382 45.100 -0.053 0.000 0.751 273 G HN 0.339 nan 8.290 nan 0.000 0.574 274 S N -0.605 115.066 115.700 -0.048 0.000 2.387 274 S HA 0.051 4.521 4.470 0.000 0.000 0.226 274 S C 2.325 176.889 174.600 -0.060 0.000 1.026 274 S CA 0.273 58.449 58.200 -0.040 0.000 0.972 274 S CB -0.170 62.990 63.200 -0.067 0.000 0.814 274 S HN 0.148 nan 8.310 nan 0.000 0.477 275 L N 1.775 122.951 121.223 -0.078 0.000 2.012 275 L HA -0.077 4.264 4.340 0.000 0.000 0.210 275 L C 2.151 178.959 176.870 -0.103 0.000 1.073 275 L CA 1.688 56.475 54.840 -0.089 0.000 0.748 275 L CB -1.408 40.593 42.059 -0.097 0.000 0.891 275 L HN 0.405 nan 8.230 nan 0.000 0.431 276 I N -0.474 120.015 120.570 -0.135 0.000 2.113 276 I HA -0.315 3.855 4.170 0.000 0.000 0.238 276 I C 2.278 178.305 176.117 -0.150 0.000 1.070 276 I CA 1.318 62.498 61.300 -0.200 0.000 1.332 276 I CB -0.519 37.280 38.000 -0.334 0.000 1.044 276 I HN 0.258 nan 8.210 nan 0.000 0.402 277 D N 0.860 121.190 120.400 -0.116 0.000 2.103 277 D HA -0.218 4.422 4.640 0.000 0.000 0.190 277 D C 2.200 178.485 176.300 -0.024 0.000 0.997 277 D CA 1.555 55.521 54.000 -0.056 0.000 0.833 277 D CB -0.281 40.503 40.800 -0.028 0.000 0.961 277 D HN 0.210 nan 8.370 nan 0.000 0.447 278 M N 0.677 120.263 119.600 -0.022 0.000 2.213 278 M HA -0.052 4.428 4.480 0.000 0.000 0.263 278 M C 2.347 178.644 176.300 -0.005 0.000 1.062 278 M CA 0.906 56.201 55.300 -0.008 0.000 1.105 278 M CB -1.441 31.152 32.600 -0.012 0.000 1.385 278 M HN 0.031 nan 8.290 nan 0.000 0.417 279 G N 0.403 109.188 108.800 -0.024 0.000 2.491 279 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 279 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 279 G C 1.550 176.469 174.900 0.032 0.000 1.180 279 G CA 1.849 46.943 45.100 -0.009 0.000 0.774 279 G HN 0.454 nan 8.290 nan 0.000 0.562 280 V N -1.296 118.635 119.914 0.030 0.000 2.453 280 V HA -0.013 4.108 4.120 0.000 0.000 0.247 280 V C 1.669 177.798 176.094 0.058 0.000 1.048 280 V CA 2.046 64.388 62.300 0.070 0.000 1.049 280 V CB -0.579 31.305 31.823 0.102 0.000 0.672 280 V HN 0.203 nan 8.190 nan 0.000 0.457 281 D N 0.544 120.968 120.400 0.040 0.000 2.348 281 D HA 0.020 4.660 4.640 0.000 0.000 0.248 281 D C 1.041 177.360 176.300 0.033 0.000 1.142 281 D CA 0.559 54.580 54.000 0.035 0.000 0.904 281 D CB 0.180 40.997 40.800 0.027 0.000 0.901 281 D HN 0.583 nan 8.370 nan 0.000 0.523 282 Q N -1.324 118.500 119.800 0.039 0.000 2.023 282 Q HA 0.168 4.508 4.340 0.000 0.000 0.211 282 Q C 1.240 177.269 176.000 0.048 0.000 0.787 282 Q CA 0.003 55.829 55.803 0.038 0.000 1.035 282 Q CB 1.221 29.980 28.738 0.034 0.000 1.221 282 Q HN 0.266 nan 8.270 nan 0.000 0.443 283 G N 1.352 110.183 108.800 0.053 0.000 2.238 283 G HA2 -0.359 3.601 3.960 0.000 0.000 0.270 283 G HA3 -0.359 3.601 3.960 0.000 0.000 0.270 283 G C 1.033 175.976 174.900 0.072 0.000 0.977 283 G CA 1.065 46.198 45.100 0.055 0.000 0.639 283 G HN 0.404 nan 8.290 nan 0.000 0.544 284 L N -0.423 120.857 121.223 0.095 0.000 2.109 284 L HA 0.261 4.601 4.340 0.000 0.000 0.207 284 L C 1.627 178.635 176.870 0.229 0.000 1.086 284 L CA 0.796 55.729 54.840 0.155 0.000 0.760 284 L CB -0.138 42.028 42.059 0.178 0.000 0.910 284 L HN 0.277 nan 8.230 nan 0.000 0.437 285 I N -0.101 120.585 120.570 0.192 0.000 2.412 285 I HA 0.345 4.515 4.170 0.000 0.000 0.296 285 I C 0.452 176.673 176.117 0.172 0.000 0.987 285 I CA -0.351 61.083 61.300 0.224 0.000 1.180 285 I CB 1.602 39.697 38.000 0.159 0.000 1.340 285 I HN -0.009 nan 8.210 nan 0.000 0.455 286 R N 3.994 124.597 120.500 0.172 0.000 2.460 286 R HA 0.828 5.169 4.340 0.000 0.000 0.303 286 R C -0.430 175.987 176.300 0.194 0.000 0.968 286 R CA -0.786 55.398 56.100 0.139 0.000 0.889 286 R CB 0.998 31.343 30.300 0.075 0.000 1.123 286 R HN 0.675 nan 8.270 nan 0.000 0.455 287 K N 1.053 121.548 120.400 0.158 0.000 2.389 287 K HA 0.523 4.843 4.320 0.000 0.000 0.261 287 K C -0.237 176.370 176.600 0.012 0.000 1.014 287 K CA -0.286 56.054 56.287 0.087 0.000 0.920 287 K CB 1.033 33.600 32.500 0.112 0.000 1.149 287 K HN 0.653 nan 8.250 nan 0.000 0.444 288 S N 1.744 117.453 115.700 0.015 0.000 3.266 288 S HA 0.458 4.928 4.470 0.000 0.000 0.209 288 S C 0.722 175.354 174.600 0.052 0.000 1.409 288 S CA -0.098 58.120 58.200 0.031 0.000 1.179 288 S CB -0.473 62.742 63.200 0.025 0.000 1.218 288 S HN 1.758 nan 8.310 nan 0.000 0.514 289 G N 1.124 109.912 108.800 -0.020 0.000 2.920 289 G HA2 0.100 4.060 3.960 0.000 0.000 0.210 289 G HA3 0.100 4.060 3.960 0.000 0.000 0.210 289 G C 0.786 175.659 174.900 -0.045 0.000 0.806 289 G CA -0.327 44.757 45.100 -0.027 0.000 0.853 289 G HN 1.457 nan 8.290 nan 0.000 0.333 290 A N 0.941 123.626 122.820 -0.224 0.000 3.275 290 A HA -0.254 4.066 4.320 0.000 0.000 0.241 290 A C 1.028 178.269 177.584 -0.571 0.000 0.607 290 A CA 2.288 54.106 52.037 -0.365 0.000 1.181 290 A CB -1.884 16.940 19.000 -0.293 0.000 1.304 290 A HN 2.027 nan 8.150 nan 0.000 0.682 291 W N -0.834 120.257 121.300 -0.349 0.000 2.315 291 W HA 0.623 5.283 4.660 0.000 0.000 0.316 291 W C -0.133 176.143 176.519 -0.405 0.000 1.211 291 W CA -0.250 56.919 57.345 -0.292 0.000 1.201 291 W CB 0.335 29.710 29.460 -0.143 0.000 1.184 291 W HN 0.210 nan 8.180 nan 0.000 0.544 292 F N 2.524 122.588 119.950 0.190 0.000 2.325 292 F HA 0.273 4.800 4.527 -0.000 0.000 0.369 292 F C 0.651 176.508 175.800 0.094 0.000 1.095 292 F CA -1.141 56.918 58.000 0.099 0.000 1.082 292 F CB 0.780 39.794 39.000 0.024 0.000 1.289 292 F HN 0.056 nan 8.300 nan 0.000 0.462 293 T N 2.614 117.326 114.554 0.264 0.000 2.928 293 T HA 0.530 4.880 4.350 0.000 0.000 0.284 293 T C -1.522 173.289 174.700 0.185 0.000 1.008 293 T CA -0.332 61.863 62.100 0.158 0.000 1.057 293 T CB 1.062 69.974 68.868 0.072 0.000 1.018 293 T HN 0.409 nan 8.240 nan 0.000 0.493 294 Y N 2.589 122.897 120.300 0.014 0.000 2.361 294 Y HA 0.376 4.926 4.550 0.000 0.000 0.328 294 Y C 0.243 176.149 175.900 0.011 0.000 1.044 294 Y CA -0.933 57.175 58.100 0.013 0.000 1.085 294 Y CB 1.201 39.661 38.460 0.000 0.000 1.194 294 Y HN 1.052 nan 8.280 nan 0.000 0.438 295 E N 4.516 124.252 120.200 -0.774 0.000 2.294 295 E HA -0.273 4.077 4.350 0.000 0.000 0.228 295 E C 0.791 177.209 176.600 -0.303 0.000 1.253 295 E CA 1.487 57.512 56.400 -0.626 0.000 0.716 295 E CB -1.105 28.016 29.700 -0.965 0.000 1.184 295 E HN 1.431 nan 8.360 nan 0.000 0.374 296 G N 0.079 108.770 108.800 -0.182 0.000 3.355 296 G HA2 -0.350 3.610 3.960 0.000 0.000 0.247 296 G HA3 -0.350 3.610 3.960 0.000 0.000 0.247 296 G C -0.197 174.662 174.900 -0.068 0.000 1.818 296 G CA 0.098 45.136 45.100 -0.105 0.000 1.309 296 G HN 0.648 nan 8.290 nan 0.000 0.546 297 E N 2.793 122.968 120.200 -0.042 0.000 2.492 297 E HA 0.350 4.700 4.350 0.000 0.000 0.266 297 E C 0.843 177.439 176.600 -0.006 0.000 1.047 297 E CA 0.699 57.094 56.400 -0.009 0.000 0.968 297 E CB 0.056 29.780 29.700 0.039 0.000 0.960 297 E HN 0.918 nan 8.360 nan 0.000 0.452 298 Q N 0.976 120.771 119.800 -0.007 0.000 2.317 298 Q HA 0.216 4.557 4.340 0.000 0.000 0.229 298 Q C -0.189 175.716 176.000 -0.158 0.000 0.984 298 Q CA -0.719 55.093 55.803 0.014 0.000 0.911 298 Q CB 0.753 29.559 28.738 0.113 0.000 1.217 298 Q HN 0.510 nan 8.270 nan 0.000 0.501 299 L N -0.562 120.556 121.223 -0.174 0.000 2.515 299 L HA 0.497 4.837 4.340 0.000 0.000 0.202 299 L C 0.673 177.383 176.870 -0.266 0.000 1.056 299 L CA 1.480 55.940 54.840 -0.634 0.000 0.847 299 L CB 0.524 42.361 42.059 -0.371 0.000 1.131 299 L HN 0.986 nan 8.230 nan 0.000 0.484 300 G N -1.188 107.643 108.800 0.052 0.000 2.328 300 G HA2 0.280 4.240 3.960 0.000 0.000 0.295 300 G HA3 0.280 4.240 3.960 0.000 0.000 0.295 300 G C -1.700 173.141 174.900 -0.098 0.000 1.413 300 G CA -0.644 44.481 45.100 0.041 0.000 0.817 300 G HN -0.154 nan 8.290 nan 0.000 0.546 301 Q N 0.126 119.711 119.800 -0.358 0.000 2.431 301 Q HA 0.540 4.880 4.340 0.000 0.000 0.249 301 Q C 0.232 176.082 176.000 -0.250 0.000 1.025 301 Q CA 0.520 55.955 55.803 -0.615 0.000 0.835 301 Q CB 0.776 28.950 28.738 -0.939 0.000 1.207 301 Q HN 2.174 nan 8.270 nan 0.000 0.490 302 G N 2.523 111.250 108.800 -0.122 0.000 2.617 302 G HA2 -0.203 3.758 3.960 0.000 0.000 0.686 302 G HA3 -0.203 3.758 3.960 0.000 0.000 0.686 302 G C -0.168 174.980 174.900 0.414 0.000 1.214 302 G CA -0.224 44.932 45.100 0.093 0.000 0.796 302 G HN 0.647 nan 8.290 nan 0.000 0.654 303 K N -0.193 120.467 120.400 0.432 0.000 2.057 303 K HA -0.104 4.216 4.320 0.000 0.000 0.207 303 K C 2.192 178.823 176.600 0.051 0.000 1.049 303 K CA 1.920 58.305 56.287 0.163 0.000 0.931 303 K CB -0.102 32.441 32.500 0.072 0.000 0.714 303 K HN 0.476 nan 8.250 nan 0.000 0.440 304 E N 0.917 121.158 120.200 0.068 0.000 2.031 304 E HA -0.165 4.185 4.350 0.000 0.000 0.193 304 E C 1.808 178.442 176.600 0.056 0.000 0.994 304 E CA 0.929 57.356 56.400 0.045 0.000 0.800 304 E CB -0.346 29.377 29.700 0.039 0.000 0.752 304 E HN 0.319 nan 8.360 nan 0.000 0.447 305 N N 0.538 119.276 118.700 0.064 0.000 2.272 305 N HA -0.147 4.594 4.740 0.000 0.000 0.185 305 N C 1.541 177.124 175.510 0.121 0.000 1.014 305 N CA 1.155 54.249 53.050 0.074 0.000 0.870 305 N CB -0.078 38.427 38.487 0.030 0.000 0.975 305 N HN 0.142 nan 8.380 nan 0.000 0.433 306 A N 1.201 124.086 122.820 0.109 0.000 1.855 306 A HA -0.031 4.289 4.320 0.000 0.000 0.213 306 A C 2.527 180.162 177.584 0.086 0.000 1.195 306 A CA 1.940 54.027 52.037 0.083 0.000 0.610 306 A CB -0.877 18.088 19.000 -0.057 0.000 0.837 306 A HN 0.354 nan 8.150 nan 0.000 0.444 307 R N -0.743 119.770 120.500 0.022 0.000 2.122 307 R HA -0.286 4.054 4.340 0.000 0.000 0.236 307 R C 2.317 178.655 176.300 0.063 0.000 1.129 307 R CA 3.252 59.362 56.100 0.017 0.000 0.925 307 R CB -2.501 27.801 30.300 0.003 0.000 0.850 307 R HN 0.988 nan 8.270 nan 0.000 0.431 308 N N 0.172 118.915 118.700 0.072 0.000 2.037 308 N HA -0.218 4.522 4.740 0.000 0.000 0.196 308 N C 1.914 177.482 175.510 0.097 0.000 1.034 308 N CA 2.095 55.188 53.050 0.070 0.000 0.861 308 N CB -0.709 37.821 38.487 0.071 0.000 1.039 308 N HN 0.719 nan 8.380 nan 0.000 0.427 309 F N 0.743 120.699 119.950 0.010 0.000 2.126 309 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 309 F C 2.123 177.924 175.800 0.002 0.000 1.096 309 F CA 1.219 59.231 58.000 0.019 0.000 1.255 309 F CB -0.125 38.901 39.000 0.045 0.000 0.997 309 F HN 0.185 nan 8.300 nan 0.000 0.479 310 L N -0.395 121.020 121.223 0.320 0.000 2.141 310 L HA -0.103 4.237 4.340 0.000 0.000 0.209 310 L C 2.682 179.548 176.870 -0.006 0.000 1.094 310 L CA 1.157 56.094 54.840 0.162 0.000 0.763 310 L CB -1.601 40.524 42.059 0.111 0.000 0.908 310 L HN 0.191 nan 8.230 nan 0.000 0.437 311 V N 0.817 120.727 119.914 -0.007 0.000 2.667 311 V HA -0.200 3.920 4.120 0.000 0.000 0.252 311 V C 2.303 178.358 176.094 -0.066 0.000 1.065 311 V CA 1.766 64.047 62.300 -0.032 0.000 1.083 311 V CB -0.085 31.731 31.823 -0.012 0.000 0.692 311 V HN 0.680 nan 8.190 nan 0.000 0.468 312 E N -1.602 118.531 120.200 -0.112 0.000 2.460 312 E HA 0.033 4.383 4.350 0.000 0.000 0.200 312 E C 0.705 177.189 176.600 -0.192 0.000 1.011 312 E CA 0.044 56.364 56.400 -0.133 0.000 0.912 312 E CB -0.115 29.512 29.700 -0.122 0.000 0.953 312 E HN 0.467 nan 8.360 nan 0.000 0.494 313 N N 1.166 119.702 118.700 -0.273 0.000 2.671 313 N HA 0.204 4.944 4.740 0.000 0.000 0.303 313 N C 0.624 176.049 175.510 -0.143 0.000 1.351 313 N CA 0.463 53.342 53.050 -0.286 0.000 0.991 313 N CB 1.160 39.307 38.487 -0.568 0.000 1.307 313 N HN 0.264 nan 8.380 nan 0.000 0.512 314 A N 1.257 124.017 122.820 -0.101 0.000 1.985 314 A HA -0.284 4.036 4.320 0.000 0.000 0.223 314 A C 2.001 179.556 177.584 -0.048 0.000 1.189 314 A CA 2.169 54.168 52.037 -0.063 0.000 0.658 314 A CB -0.326 18.643 19.000 -0.052 0.000 0.820 314 A HN 0.578 nan 8.150 nan 0.000 0.464 315 D N -0.404 119.969 120.400 -0.046 0.000 2.117 315 D HA -0.134 4.506 4.640 0.000 0.000 0.197 315 D C 1.887 178.184 176.300 -0.005 0.000 0.987 315 D CA 1.783 55.770 54.000 -0.022 0.000 0.829 315 D CB -0.812 39.978 40.800 -0.016 0.000 0.961 315 D HN 0.385 nan 8.370 nan 0.000 0.460 316 V N 0.608 120.523 119.914 0.002 0.000 2.649 316 V HA 0.083 4.203 4.120 0.000 0.000 0.248 316 V C 2.599 178.674 176.094 -0.031 0.000 1.054 316 V CA 1.511 63.832 62.300 0.035 0.000 1.073 316 V CB -0.315 31.593 31.823 0.142 0.000 0.699 316 V HN 0.333 nan 8.190 nan 0.000 0.463 317 A N -0.039 122.761 122.820 -0.034 0.000 1.865 317 A HA -0.255 4.065 4.320 0.000 0.000 0.217 317 A C 1.966 179.506 177.584 -0.073 0.000 1.191 317 A CA 2.089 54.088 52.037 -0.063 0.000 0.623 317 A CB -0.870 18.102 19.000 -0.047 0.000 0.826 317 A HN 0.618 nan 8.150 nan 0.000 0.444 318 D N -0.709 119.661 120.400 -0.049 0.000 2.158 318 D HA -0.199 4.441 4.640 0.000 0.000 0.197 318 D C 1.832 178.110 176.300 -0.037 0.000 0.995 318 D CA 1.571 55.547 54.000 -0.040 0.000 0.846 318 D CB -0.337 40.448 40.800 -0.026 0.000 0.941 318 D HN 0.762 nan 8.370 nan 0.000 0.456 319 E N 0.512 120.693 120.200 -0.032 0.000 2.058 319 E HA -0.165 4.185 4.350 0.000 0.000 0.194 319 E C 2.339 178.914 176.600 -0.042 0.000 0.997 319 E CA 0.789 57.184 56.400 -0.009 0.000 0.801 319 E CB -0.009 29.711 29.700 0.034 0.000 0.746 319 E HN 0.270 nan 8.360 nan 0.000 0.450 320 I N 0.705 121.188 120.570 -0.146 0.000 2.252 320 I HA -0.209 3.961 4.170 0.000 0.000 0.245 320 I C 2.688 178.752 176.117 -0.088 0.000 1.102 320 I CA 1.270 62.459 61.300 -0.185 0.000 1.385 320 I CB -0.523 37.283 38.000 -0.324 0.000 1.064 320 I HN 0.248 nan 8.210 nan 0.000 0.414 321 E N 2.023 122.176 120.200 -0.078 0.000 2.110 321 E HA -0.292 4.058 4.350 0.000 0.000 0.193 321 E C 2.203 178.783 176.600 -0.033 0.000 0.988 321 E CA 1.381 57.748 56.400 -0.055 0.000 0.804 321 E CB 0.035 29.702 29.700 -0.056 0.000 0.745 321 E HN 0.379 nan 8.360 nan 0.000 0.458 322 K N 0.824 121.210 120.400 -0.024 0.000 1.985 322 K HA -0.198 4.122 4.320 0.000 0.000 0.210 322 K C 2.138 178.741 176.600 0.006 0.000 1.047 322 K CA 1.790 58.073 56.287 -0.006 0.000 0.932 322 K CB -0.009 32.492 32.500 0.003 0.000 0.716 322 K HN -0.026 nan 8.250 nan 0.000 0.439 323 K N 0.503 120.914 120.400 0.020 0.000 2.074 323 K HA -0.150 4.170 4.320 0.000 0.000 0.209 323 K C 2.140 178.755 176.600 0.026 0.000 1.048 323 K CA 1.871 58.180 56.287 0.036 0.000 0.926 323 K CB -0.287 32.257 32.500 0.074 0.000 0.713 323 K HN 0.265 nan 8.250 nan 0.000 0.444 324 I N 1.264 121.843 120.570 0.014 0.000 2.423 324 I HA -0.275 3.895 4.170 0.000 0.000 0.254 324 I C 2.079 178.198 176.117 0.004 0.000 1.151 324 I CA 1.284 62.589 61.300 0.009 0.000 1.421 324 I CB -0.148 37.849 38.000 -0.005 0.000 1.079 324 I HN 0.145 nan 8.210 nan 0.000 0.431 325 K N 0.390 120.791 120.400 0.000 0.000 2.305 325 K HA -0.057 4.263 4.320 0.000 0.000 0.199 325 K C 1.721 178.324 176.600 0.004 0.000 1.047 325 K CA 0.758 57.044 56.287 -0.001 0.000 0.976 325 K CB 0.108 32.604 32.500 -0.007 0.000 0.765 325 K HN 0.394 nan 8.250 nan 0.000 0.474 326 E N 0.502 120.708 120.200 0.010 0.000 2.250 326 E HA -0.104 4.246 4.350 0.000 0.000 0.192 326 E C 1.545 178.153 176.600 0.013 0.000 0.986 326 E CA 0.569 56.976 56.400 0.012 0.000 0.849 326 E CB 0.213 29.923 29.700 0.017 0.000 0.797 326 E HN -0.024 nan 8.360 nan 0.000 0.482 327 K N 0.409 120.818 120.400 0.016 0.000 2.525 327 K HA 0.003 4.323 4.320 0.000 0.000 0.192 327 K C 1.018 177.626 176.600 0.013 0.000 1.029 327 K CA 0.654 56.951 56.287 0.017 0.000 1.029 327 K CB 0.302 32.815 32.500 0.022 0.000 0.814 327 K HN 0.055 nan 8.250 nan 0.000 0.503 328 L N -3.961 117.268 121.223 0.010 0.000 1.978 328 L HA 0.289 4.629 4.340 0.000 0.000 0.210 328 L C 0.674 177.547 176.870 0.005 0.000 1.184 328 L CA -0.122 54.722 54.840 0.008 0.000 1.208 328 L CB 0.189 42.253 42.059 0.007 0.000 2.497 328 L HN 0.130 nan 8.230 nan 0.000 0.519 329 G N 0.000 108.802 108.800 0.003 0.000 5.446 329 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 329 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 329 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 329 G HN 0.000 nan 8.290 nan 0.000 0.925